(5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide

C27H30Cl2FN3O3 — CID 170580766

IUPAC(5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide
SMILESCC1([C@H](NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C(=O)NC2)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C27H30Cl2FN3O3/c1-27(13-5-6-14-27)24(22-20(30)11-10-19(28)23(22)29)32-25(35)18-9-12-21(34)33(26(36)31-15-18)16-17-7-3-2-4-8-17/h2-4,7-8,10-11,18,24H,5-6,9,12-16H2,1H3,(H,31,36)(H,32,35)/t18-,24-/m1/s1
InChIKeyHFWFYUJLBUNTSH-HOYKHHGWSA-N
MW534.46 g/mol
LogP6.02
Rot. Bonds6

About (5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide

(5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide (PubChem CID 170580766) has the molecular formula C27H30Cl2FN3O3 and a molecular weight of 534.46 g/mol. Its IUPAC name is (5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide.

Molecular Properties

Compound Name(5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide
PubChem CID170580766
Molecular FormulaC27H30Cl2FN3O3
Molecular Weight534.46 g/mol
Exact Mass533.16
IUPAC Name(5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide
SMILESCC1([C@H](NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C(=O)NC2)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C27H30Cl2FN3O3/c1-27(13-5-6-14-27)24(22-20(30)11-10-19(28)23(22)29)32-25(35)18-9-12-21(34)33(26(36)31-15-18)16-17-7-3-2-4-8-17/h2-4,7-8,10-11,18,24H,5-6,9,12-16H2,1H3,(H,31,36)(H,32,35)/t18-,24-/m1/s1
InChIKeyHFWFYUJLBUNTSH-HOYKHHGWSA-N
XLogP6.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

CID 170580865
CID 170580865
trans-(1R,3R)-3-amino-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330440
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 170579105
N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
CID 170330311
cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide
CID 170579368
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide
CID 170580737
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentanecarboxamide;4-methylpentanamide
CID 170581301
3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330453
N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide
CID 170580644
(3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 170580201
[(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate
CID 177248784
N-[(2,3-dichloro-6-fluorophenyl)-[1-(difluoromethyl)cyclopentyl]methyl]cyclopentanecarboxamide
CID 170580433

Frequently Asked Questions

What is the IUPAC name of (5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide?
The IUPAC name of (5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide (CID 170580766) is (5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide.
What is the SMILES notation for (5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide?
The canonical SMILES for (5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide is CC1([C@H](NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C(=O)NC2)c2c(F)ccc(Cl)c2Cl)CCCC1.
What is the InChIKey of (5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide?
The InChIKey is HFWFYUJLBUNTSH-HOYKHHGWSA-N. The full InChI is InChI=1S/C27H30Cl2FN3O3/c1-27(13-5-6-14-27)24(22-20(30)11-10-19(28)23(22)29)32-25(35)18-9-12-21(34)33(26(36)31-15-18)16-17-7-3-2-4-8-17/h2-4,7-8,10-11,18,24H,5-6,9,12-16H2,1H3,(H,31,36)(H,32,35)/t18-,24-/m1/s1.
What are the key properties of (5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide?
(5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide has a molecular weight of 534.46 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide is sourced from PubChem (CID 170580766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).