[(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate

C30H24F2N4O3 — CID 175833659

IUPAC[(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate
SMILESCn1ccc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](OC(N)=O)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C30H24F2N4O3/c1-35-9-8-17-10-23(25(32)14-27(17)35)21-6-4-18(11-22(21)16-2-3-19(15-33)24(31)12-16)29(37)36-20-5-7-26(36)28(13-20)39-30(34)38/h2-4,6,8-12,14,20,26,28H,5,7,13H2,1H3,(H2,34,38)/t20-,26+,28+/m1/s1
InChIKeyLALSDOMUJWSYDP-PBZMZIQDSA-N
MW526.54 g/mol
LogP5.50
Rot. Bonds4

About [(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate

[(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate (PubChem CID 175833659) has the molecular formula C30H24F2N4O3 and a molecular weight of 526.54 g/mol. Its IUPAC name is [(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate.

Molecular Properties

Compound Name[(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate
PubChem CID175833659
Molecular FormulaC30H24F2N4O3
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name[(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate
SMILESCn1ccc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](OC(N)=O)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C30H24F2N4O3/c1-35-9-8-17-10-23(25(32)14-27(17)35)21-6-4-18(11-22(21)16-2-3-19(15-33)24(31)12-16)29(37)36-20-5-7-26(36)28(13-20)39-30(34)38/h2-4,6,8-12,14,20,26,28H,5,7,13H2,1H3,(H2,34,38)/t20-,26+,28+/m1/s1
InChIKeyLALSDOMUJWSYDP-PBZMZIQDSA-N
XLogP5.50
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate with MolForge

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Related Compounds

4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
CID 135339669
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339665
4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
CID 135339566
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339425
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339648
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile
CID 137355289
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile
CID 135339808
tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135339547
4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165959
4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
CID 135339712
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
CID 135339713
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339636

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate?
The IUPAC name of [(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate (CID 175833659) is [(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate.
What is the SMILES notation for [(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate?
The canonical SMILES for [(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate is Cn1ccc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](OC(N)=O)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of [(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate?
The InChIKey is LALSDOMUJWSYDP-PBZMZIQDSA-N. The full InChI is InChI=1S/C30H24F2N4O3/c1-35-9-8-17-10-23(25(32)14-27(17)35)21-6-4-18(11-22(21)16-2-3-19(15-33)24(31)12-16)29(37)36-20-5-7-26(36)28(13-20)39-30(34)38/h2-4,6,8-12,14,20,26,28H,5,7,13H2,1H3,(H2,34,38)/t20-,26+,28+/m1/s1.
What are the key properties of [(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate?
[(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate has a molecular weight of 526.54 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate is sourced from PubChem (CID 175833659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).