N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H29N3O3 — CID 118124039

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccc3)cc2)c2ccccc2O1
InChIInChI=1S/C26H29N3O3/c30-23-9-3-1-7-21(23)27-26(31)25-18-29(22-8-2-4-10-24(22)32-25)17-19-11-13-20(14-12-19)28-15-5-6-16-28/h2,4-6,8,10-16,21,23,25,30H,1,3,7,9,17-18H2,(H,27,31)/t21-,23-,25?/m0/s1
InChIKeyKAJCCTGRDKNSOB-SJCMYZFZSA-N
MW431.54 g/mol
LogP3.66
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124039) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124039
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccc3)cc2)c2ccccc2O1
InChIInChI=1S/C26H29N3O3/c30-23-9-3-1-7-21(23)27-26(31)25-18-29(22-8-2-4-10-24(22)32-25)17-19-11-13-20(14-12-19)28-15-5-6-16-28/h2,4-6,8,10-16,21,23,25,30H,1,3,7,9,17-18H2,(H,27,31)/t21-,23-,25?/m0/s1
InChIKeyKAJCCTGRDKNSOB-SJCMYZFZSA-N
XLogP3.66
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124039) is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccc3)cc2)c2ccccc2O1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KAJCCTGRDKNSOB-SJCMYZFZSA-N. The full InChI is InChI=1S/C26H29N3O3/c30-23-9-3-1-7-21(23)27-26(31)25-18-29(22-8-2-4-10-24(22)32-25)17-19-11-13-20(14-12-19)28-15-5-6-16-28/h2,4-6,8,10-16,21,23,25,30H,1,3,7,9,17-18H2,(H,27,31)/t21-,23-,25?/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).