[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate

C30H33ClFN5O4 — CID 175018176

IUPAC[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CCCN(C(=O)c2cc3c4c(c2)C(N)[C@](N)(c2cc5ccc(F)c(Cl)c5n2CC2CC2)C4CCO3)C1
InChIInChI=1S/C30H33ClFN5O4/c31-25-21(32)6-5-16-12-23(37(26(16)25)13-15-3-4-15)30(35)20-7-9-40-22-11-17(10-19(24(20)22)27(30)33)28(38)36-8-1-2-18(14-36)41-29(34)39/h5-6,10-12,15,18,20,27H,1-4,7-9,13-14,33,35H2,(H2,34,39)/t18-,20?,27?,30-/m1/s1
InChIKeyVLJQNAUCWAYXBI-SUVCTMDRSA-N
MW582.08 g/mol
LogP4.28
Rot. Bonds5

About [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate

[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate (PubChem CID 175018176) has the molecular formula C30H33ClFN5O4 and a molecular weight of 582.08 g/mol. Its IUPAC name is [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
PubChem CID175018176
Molecular FormulaC30H33ClFN5O4
Molecular Weight582.08 g/mol
Exact Mass581.22
IUPAC Name[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CCCN(C(=O)c2cc3c4c(c2)C(N)[C@](N)(c2cc5ccc(F)c(Cl)c5n2CC2CC2)C4CCO3)C1
InChIInChI=1S/C30H33ClFN5O4/c31-25-21(32)6-5-16-12-23(37(26(16)25)13-15-3-4-15)30(35)20-7-9-40-22-11-17(10-19(24(20)22)27(30)33)28(38)36-8-1-2-18(14-36)41-29(34)39/h5-6,10-12,15,18,20,27H,1-4,7-9,13-14,33,35H2,(H2,34,39)/t18-,20?,27?,30-/m1/s1
InChIKeyVLJQNAUCWAYXBI-SUVCTMDRSA-N
XLogP4.28
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate with MolForge

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Related Compounds

[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
CID 175014032
[(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
CID 175015457
[(3R)-1-[2,4-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
CID 175408618
(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid
CID 175017584
[1-[7-methoxy-1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175109884
[1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175110194
(3-aminopiperidin-1-yl)-[2-[5,6-difluoro-1-(2-methoxyethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 174227313
[1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175351494
[(3R)-1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175351492
[1-[2-(1-ethyl-5-fluoroindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175101015
[1-[2-(1-ethyl-7-methyl-6-oxopyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175099669
[(3S)-3-[(2,5-difluorophenyl)methoxy]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 93223806

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
The IUPAC name of [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate (CID 175018176) is [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
The canonical SMILES for [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate is NC(=O)O[C@@H]1CCCN(C(=O)c2cc3c4c(c2)C(N)[C@](N)(c2cc5ccc(F)c(Cl)c5n2CC2CC2)C4CCO3)C1.
What is the InChIKey of [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
The InChIKey is VLJQNAUCWAYXBI-SUVCTMDRSA-N. The full InChI is InChI=1S/C30H33ClFN5O4/c31-25-21(32)6-5-16-12-23(37(26(16)25)13-15-3-4-15)30(35)20-7-9-40-22-11-17(10-19(24(20)22)27(30)33)28(38)36-8-1-2-18(14-36)41-29(34)39/h5-6,10-12,15,18,20,27H,1-4,7-9,13-14,33,35H2,(H2,34,39)/t18-,20?,27?,30-/m1/s1.
What are the key properties of [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate has a molecular weight of 582.08 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175018176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).