13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid

C53H55FN4O4 — CID 143830808

IUPAC13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid
SMILESCC1CN2c3c(cccc31)-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2C1CCC(c2c3n(c4cc(C(=O)O)ccc24)CCCN2CCc4c(F)ccc-3c42)CC1
InChIInChI=1S/C53H55FN4O4/c1-30-29-58-43(22-26-57-45-28-35(53(61)62)16-18-39(45)46(32-7-3-2-4-8-32)50(57)40-10-5-9-36(30)49(40)58)31-11-13-33(14-12-31)47-38-17-15-34(52(59)60)27-44(38)56-24-6-23-55-25-21-37-42(54)20-19-41(48(37)55)51(47)56/h5,9-10,15-20,27-28,30-33,43H,2-4,6-8,11-14,21-26,29H2,1H3,(H,59,60)(H,61,62)
InChIKeyXCIBYVHSLKLTOK-UHFFFAOYSA-N
MW831.04 g/mol
LogP11.95
Rot. Bonds5

About 13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid

13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid (PubChem CID 143830808) has the molecular formula C53H55FN4O4 and a molecular weight of 831.04 g/mol. Its IUPAC name is 13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid.

Molecular Properties

Compound Name13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid
PubChem CID143830808
Molecular FormulaC53H55FN4O4
Molecular Weight831.04 g/mol
Exact Mass830.42
IUPAC Name13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid
SMILESCC1CN2c3c(cccc31)-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2C1CCC(c2c3n(c4cc(C(=O)O)ccc24)CCCN2CCc4c(F)ccc-3c42)CC1
InChIInChI=1S/C53H55FN4O4/c1-30-29-58-43(22-26-57-45-28-35(53(61)62)16-18-39(45)46(32-7-3-2-4-8-32)50(57)40-10-5-9-36(30)49(40)58)31-11-13-33(14-12-31)47-38-17-15-34(52(59)60)27-44(38)56-24-6-23-55-25-21-37-42(54)20-19-41(48(37)55)51(47)56/h5,9-10,15-20,27-28,30-33,43H,2-4,6-8,11-14,21-26,29H2,1H3,(H,59,60)(H,61,62)
InChIKeyXCIBYVHSLKLTOK-UHFFFAOYSA-N
XLogP11.95
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.04
LogP ≤ 511.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid with MolForge

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Related Compounds

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14-Cyclohexyl-5-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroindolo[1,2-e][1,5]benzodiazocine-11-carboxylic acid
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3-[[6-[1-[[4-(2-Fluorophenyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
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3-Cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid
CID 11362716
14-Cyclohexyl-6-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8-tetrahydroindolo[2,1-a][2,5]benzodiazocine-11-carboxylic acid
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3-(2-Fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid
CID 25269887
3-cyclohexyl-16-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44179928
3-Cyclohexyl-16-[(4,4-difluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44179929
3-(2,2-Difluorocyclohexyl)-16-[2-(dimethylamino)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
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3-Cyclohexyl-16-[(3-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
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16-[2-(Azetidin-1-yl)ethyl]-3-(2-fluorocyclohexyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44180425

Frequently Asked Questions

What is the IUPAC name of 13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid?
The IUPAC name of 13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid (CID 143830808) is 13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid.
What is the SMILES notation for 13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid?
The canonical SMILES for 13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid is CC1CN2c3c(cccc31)-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2C1CCC(c2c3n(c4cc(C(=O)O)ccc24)CCCN2CCc4c(F)ccc-3c42)CC1.
What is the InChIKey of 13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid?
The InChIKey is XCIBYVHSLKLTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55FN4O4/c1-30-29-58-43(22-26-57-45-28-35(53(61)62)16-18-39(45)46(32-7-3-2-4-8-32)50(57)40-10-5-9-36(30)49(40)58)31-11-13-33(14-12-31)47-38-17-15-34(52(59)60)27-44(38)56-24-6-23-55-25-21-37-42(54)20-19-41(48(37)55)51(47)56/h5,9-10,15-20,27-28,30-33,43H,2-4,6-8,11-14,21-26,29H2,1H3,(H,59,60)(H,61,62).
What are the key properties of 13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid?
13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid has a molecular weight of 831.04 g/mol, XLogP of 11.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(7-carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid is sourced from PubChem (CID 143830808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).