3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide

C27H21N3O3 — CID 5279187

IUPAC3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C27H21N3O3/c1-33-23-16-19-12-6-5-11-18(19)15-21(23)26(31)30-25-27(32)28-22-14-8-7-13-20(22)24(29-25)17-9-3-2-4-10-17/h2-16,25H,1H3,(H,28,32)(H,30,31)/t25-/m1/s1
InChIKeyQOJCHHCDHFGRHL-RUZDIDTESA-N
MW435.48 g/mol
LogP4.39
Rot. Bonds4

About 3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide

3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide (PubChem CID 5279187) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
PubChem CID5279187
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C27H21N3O3/c1-33-23-16-19-12-6-5-11-18(19)15-21(23)26(31)30-25-27(32)28-22-14-8-7-13-20(22)24(29-25)17-9-3-2-4-10-17/h2-16,25H,1H3,(H,28,32)(H,30,31)/t25-/m1/s1
InChIKeyQOJCHHCDHFGRHL-RUZDIDTESA-N
XLogP4.39
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide?
The IUPAC name of 3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide (CID 5279187) is 3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide.
What is the SMILES notation for 3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide?
The canonical SMILES for 3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide?
The InChIKey is QOJCHHCDHFGRHL-RUZDIDTESA-N. The full InChI is InChI=1S/C27H21N3O3/c1-33-23-16-19-12-6-5-11-18(19)15-21(23)26(31)30-25-27(32)28-22-14-8-7-13-20(22)24(29-25)17-9-3-2-4-10-17/h2-16,25H,1H3,(H,28,32)(H,30,31)/t25-/m1/s1.
What are the key properties of 3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide?
3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 5279187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).