CID 177135260

C27H31BFN3O3 — CID 177135260

IUPAC—
SMILESCC.[B]NC1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc(C(C)CC)c(COC=O)c1=O
InChIInChI=1S/C25H25BFN3O3.C2H6/c1-4-12(2)15-7-21-24-16(9-30(21)25(32)17(15)10-33-11-31)23-19(29-26)6-5-14-13(3)18(27)8-20(28-24)22(14)23;1-2/h7-8,11-12,19,29H,4-6,9-10H2,1-3H3;1-2H3
InChIKeyKHHSKBMXNGQLBN-UHFFFAOYSA-N
MW475.37 g/mol
LogP4.75
Rot. Bonds6

About CID 177135260

CID 177135260 (PubChem CID 177135260) has the molecular formula C27H31BFN3O3 and a molecular weight of 475.37 g/mol.

Molecular Properties

Compound NameCID 177135260
PubChem CID177135260
Molecular FormulaC27H31BFN3O3
Molecular Weight475.37 g/mol
Exact Mass475.24
IUPAC Name—
SMILESCC.[B]NC1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc(C(C)CC)c(COC=O)c1=O
InChIInChI=1S/C25H25BFN3O3.C2H6/c1-4-12(2)15-7-21-24-16(9-30(21)25(32)17(15)10-33-11-31)23-19(29-26)6-5-14-13(3)18(27)8-20(28-24)22(14)23;1-2/h7-8,11-12,19,29H,4-6,9-10H2,1-3H3;1-2H3
InChIKeyKHHSKBMXNGQLBN-UHFFFAOYSA-N
XLogP4.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(19-amino-7-butan-2-yl-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl formate
CID 163276269
[7-(1-ethoxyethyl)-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate
CID 170097504
[7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate
CID 177345869
N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide
CID 177137074
N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 171559126
3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane
CID 171558999
ethane;[14-fluoro-7-(1-hydroxyethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate;2-sulfanylacetamide
CID 171831186
(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 139294937
N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide
CID 178136472
[14-fluoro-7-(1-hydroxyethyl)-19-(3-hydroxy-2-oxopyrrolidin-1-yl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate
CID 170342725
ethane;[14-fluoro-7-(1-hydroxyethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate;5-(hydroxymethyl)-1H-pyrazole-3-carboxamide
CID 166119697
ethane;10-ethyl-23-(ethylamino)-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 178033937

Frequently Asked Questions

What is the IUPAC name of CID 177135260?
The IUPAC name of CID 177135260 (CID 177135260) is not available.
What is the SMILES notation for CID 177135260?
The canonical SMILES for CID 177135260 is CC.[B]NC1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc(C(C)CC)c(COC=O)c1=O.
What is the InChIKey of CID 177135260?
The InChIKey is KHHSKBMXNGQLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BFN3O3.C2H6/c1-4-12(2)15-7-21-24-16(9-30(21)25(32)17(15)10-33-11-31)23-19(29-26)6-5-14-13(3)18(27)8-20(28-24)22(14)23;1-2/h7-8,11-12,19,29H,4-6,9-10H2,1-3H3;1-2H3.
What are the key properties of CID 177135260?
CID 177135260 has a molecular weight of 475.37 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177135260 is sourced from PubChem (CID 177135260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).