(2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H28N4O4 — CID 51889171

IUPAC(2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)CN2C[C@H](C(N)=O)Oc3ccccc32)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H28N4O4/c1-35-19-12-10-18(11-13-19)21(22-15-30-23-7-3-2-6-20(22)23)14-31-27(33)17-32-16-26(28(29)34)36-25-9-5-4-8-24(25)32/h2-13,15,21,26,30H,14,16-17H2,1H3,(H2,29,34)(H,31,33)/t21-,26-/m1/s1
InChIKeyYWVOHEIHWSTPNQ-QFQXNSOFSA-N
MW484.56 g/mol
LogP3.18
Rot. Bonds8

About (2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 51889171) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID51889171
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)CN2C[C@H](C(N)=O)Oc3ccccc32)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H28N4O4/c1-35-19-12-10-18(11-13-19)21(22-15-30-23-7-3-2-6-20(22)23)14-31-27(33)17-32-16-26(28(29)34)36-25-9-5-4-8-24(25)32/h2-13,15,21,26,30H,14,16-17H2,1H3,(H2,29,34)(H,31,33)/t21-,26-/m1/s1
InChIKeyYWVOHEIHWSTPNQ-QFQXNSOFSA-N
XLogP3.18
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 51889171) is (2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc([C@@H](CNC(=O)CN2C[C@H](C(N)=O)Oc3ccccc32)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YWVOHEIHWSTPNQ-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-35-19-12-10-18(11-13-19)21(22-15-30-23-7-3-2-6-20(22)23)14-31-27(33)17-32-16-26(28(29)34)36-25-9-5-4-8-24(25)32/h2-13,15,21,26,30H,14,16-17H2,1H3,(H2,29,34)(H,31,33)/t21-,26-/m1/s1.
What are the key properties of (2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 51889171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).