[(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

C34H41ClFN5O4 — CID 175408618

IUPAC[(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
SMILESCC(C)(C)NC(=O)O[C@@H]1CCCN(C(=O)c2cc3c4c(c2)C(N)C(c2cc5ccc(F)c(Cl)c5n2CC2CC2)C4(N)CCO3)C1
InChIInChI=1S/C34H41ClFN5O4/c1-33(2,3)39-32(43)45-21-5-4-11-40(17-21)31(42)20-13-22-26-25(15-20)44-12-10-34(26,38)27(29(22)37)24-14-19-8-9-23(36)28(35)30(19)41(24)16-18-6-7-18/h8-9,13-15,18,21,27,29H,4-7,10-12,16-17,37-38H2,1-3H3,(H,39,43)/t21-,27?,29?,34?/m1/s1
InChIKeyYHUGUMUWVCIGGE-DDBAEMAKSA-N
MW638.18 g/mol
LogP5.71
Rot. Bonds5

About [(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

[(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 (PubChem CID 175408618) has the molecular formula C34H41ClFN5O4 and a molecular weight of 638.18 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175408618
Molecular FormulaC34H41ClFN5O4
Molecular Weight638.18 g/mol
Exact Mass637.28
IUPAC Name[(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
SMILESCC(C)(C)NC(=O)O[C@@H]1CCCN(C(=O)c2cc3c4c(c2)C(N)C(c2cc5ccc(F)c(Cl)c5n2CC2CC2)C4(N)CCO3)C1
InChIInChI=1S/C34H41ClFN5O4/c1-33(2,3)39-32(43)45-21-5-4-11-40(17-21)31(42)20-13-22-26-25(15-20)44-12-10-34(26,38)27(29(22)37)24-14-19-8-9-23(36)28(35)30(19)41(24)16-18-6-7-18/h8-9,13-15,18,21,27,29H,4-7,10-12,16-17,37-38H2,1-3H3,(H,39,43)/t21-,27?,29?,34?/m1/s1
InChIKeyYHUGUMUWVCIGGE-DDBAEMAKSA-N
XLogP5.71
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.18
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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
2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid
CID 175408597
2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid
CID 175012545
[(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-[(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-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
CID 175105588
[(3R)-1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
CID 175103864
(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-[7-methoxy-1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175109884
[(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
CID 175022691
(3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 42656405
(3-bromo-5-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 103826766

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)NC(=O)O[C@@H]1CCCN(C(=O)c2cc3c4c(c2)C(N)C(c2cc5ccc(F)c(Cl)c5n2CC2CC2)C4(N)CCO3)C1.
What is the InChIKey of [(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?
The InChIKey is YHUGUMUWVCIGGE-DDBAEMAKSA-N. The full InChI is InChI=1S/C34H41ClFN5O4/c1-33(2,3)39-32(43)45-21-5-4-11-40(17-21)31(42)20-13-22-26-25(15-20)44-12-10-34(26,38)27(29(22)37)24-14-19-8-9-23(36)28(35)30(19)41(24)16-18-6-7-18/h8-9,13-15,18,21,27,29H,4-7,10-12,16-17,37-38H2,1-3H3,(H,39,43)/t21-,27?,29?,34?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.18 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 175408618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).