tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate

C34H42FN5O5 — CID 58745123

IUPACtert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
SMILESCC1(C)CC(NC(=O)c2cn3c4c(c(N5CCC(NC(=O)OC(C)(C)C)C5)c(F)cc4c2=O)Oc2ccccc2-3)CC(C)(C)N1
InChIInChI=1S/C34H42FN5O5/c1-32(2,3)45-31(43)37-19-12-13-39(17-19)27-23(35)14-21-26-29(27)44-25-11-9-8-10-24(25)40(26)18-22(28(21)41)30(42)36-20-15-33(4,5)38-34(6,7)16-20/h8-11,14,18-20,38H,12-13,15-17H2,1-7H3,(H,36,42)(H,37,43)
InChIKeyPBPGCAHYZLETLH-UHFFFAOYSA-N
MW619.74 g/mol
LogP5.38
Rot. Bonds4

About tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58745123) has the molecular formula C34H42FN5O5 and a molecular weight of 619.74 g/mol. Its IUPAC name is tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
PubChem CID58745123
Molecular FormulaC34H42FN5O5
Molecular Weight619.74 g/mol
Exact Mass619.32
IUPAC Nametert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
SMILESCC1(C)CC(NC(=O)c2cn3c4c(c(N5CCC(NC(=O)OC(C)(C)C)C5)c(F)cc4c2=O)Oc2ccccc2-3)CC(C)(C)N1
InChIInChI=1S/C34H42FN5O5/c1-32(2,3)45-31(43)37-19-12-13-39(17-19)27-23(35)14-21-26-29(27)44-25-11-9-8-10-24(25)40(26)18-22(28(21)41)30(42)36-20-15-33(4,5)38-34(6,7)16-20/h8-11,14,18-20,38H,12-13,15-17H2,1-7H3,(H,36,42)(H,37,43)
InChIKeyPBPGCAHYZLETLH-UHFFFAOYSA-N
XLogP5.38
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
CID 58744969
tert-butyl N-[1-[11-fluoro-14-oxo-15-(piperidine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
CID 58744665
tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
CID 58744759
tert-butyl N-[1-[11-fluoro-15-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
CID 58744888
tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
CID 58744186
tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
CID 142953756
tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
CID 58744777
tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate
CID 71096027
tert-butyl N-[1-[18-fluoro-22-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate
CID 59693600
11-fluoro-10-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid
CID 142953519
tert-butyl N-[1-[19-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
CID 58744001
tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
CID 58744560

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate (CID 58745123) is tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate is CC1(C)CC(NC(=O)c2cn3c4c(c(N5CCC(NC(=O)OC(C)(C)C)C5)c(F)cc4c2=O)Oc2ccccc2-3)CC(C)(C)N1.
What is the InChIKey of tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is PBPGCAHYZLETLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O5/c1-32(2,3)45-31(43)37-19-12-13-39(17-19)27-23(35)14-21-26-29(27)44-25-11-9-8-10-24(25)40(26)18-22(28(21)41)30(42)36-20-15-33(4,5)38-34(6,7)16-20/h8-11,14,18-20,38H,12-13,15-17H2,1-7H3,(H,36,42)(H,37,43).
What are the key properties of tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 619.74 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[11-fluoro-14-oxo-15-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58745123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).