(3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C29H33ClF2N4O7 — CID 67331240

IUPAC(3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2cc(Cl)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C29H33ClF2N4O7/c1-16(2)36(20-6-5-8-34(15-20)28(40)41)25(37)21-13-23-24(14-22(21)30)43-29(3,17-10-18(31)12-19(32)11-17)26(38)35(23)9-7-33-27(39)42-4/h10-14,16,20H,5-9,15H2,1-4H3,(H,33,39)(H,40,41)/t20-,29?/m1/s1
InChIKeyIJKYZQKFMJHOTA-CUXXENAFSA-N
MW623.05 g/mol
LogP4.61
Rot. Bonds7

About (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67331240) has the molecular formula C29H33ClF2N4O7 and a molecular weight of 623.05 g/mol. Its IUPAC name is (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67331240
Molecular FormulaC29H33ClF2N4O7
Molecular Weight623.05 g/mol
Exact Mass622.20
IUPAC Name(3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2cc(Cl)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C29H33ClF2N4O7/c1-16(2)36(20-6-5-8-34(15-20)28(40)41)25(37)21-13-23-24(14-22(21)30)43-29(3,17-10-18(31)12-19(32)11-17)26(38)35(23)9-7-33-27(39)42-4/h10-14,16,20H,5-9,15H2,1-4H3,(H,33,39)(H,40,41)/t20-,29?/m1/s1
InChIKeyIJKYZQKFMJHOTA-CUXXENAFSA-N
XLogP4.61
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.05
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67331240) is (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is COC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2cc(Cl)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21.
What is the InChIKey of (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is IJKYZQKFMJHOTA-CUXXENAFSA-N. The full InChI is InChI=1S/C29H33ClF2N4O7/c1-16(2)36(20-6-5-8-34(15-20)28(40)41)25(37)21-13-23-24(14-22(21)30)43-29(3,17-10-18(31)12-19(32)11-17)26(38)35(23)9-7-33-27(39)42-4/h10-14,16,20H,5-9,15H2,1-4H3,(H,33,39)(H,40,41)/t20-,29?/m1/s1.
What are the key properties of (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 623.05 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67331240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).