3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one

C33H29N3O3 — CID 10229566

IUPAC3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one
SMILESO=C(c1cccc2ccccc12)N1CCN(CCn2cccc(O)c2=O)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C33H29N3O3/c37-31-14-7-17-35(33(31)39)20-18-34-19-21-36(32(38)29-13-6-11-25-10-4-5-12-28(25)29)23-27-22-26(15-16-30(27)34)24-8-2-1-3-9-24/h1-17,22,37H,18-21,23H2
InChIKeyGWPSUXZMTGZHMM-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.54
Rot. Bonds5

About 3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one

3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one (PubChem CID 10229566) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one
PubChem CID10229566
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC Name3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one
SMILESO=C(c1cccc2ccccc12)N1CCN(CCn2cccc(O)c2=O)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C33H29N3O3/c37-31-14-7-17-35(33(31)39)20-18-34-19-21-36(32(38)29-13-6-11-25-10-4-5-12-28(25)29)23-27-22-26(15-16-30(27)34)24-8-2-1-3-9-24/h1-17,22,37H,18-21,23H2
InChIKeyGWPSUXZMTGZHMM-UHFFFAOYSA-N
XLogP5.54
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one?
The IUPAC name of 3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one (CID 10229566) is 3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one?
The canonical SMILES for 3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one is O=C(c1cccc2ccccc12)N1CCN(CCn2cccc(O)c2=O)c2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of 3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one?
The InChIKey is GWPSUXZMTGZHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3/c37-31-14-7-17-35(33(31)39)20-18-34-19-21-36(32(38)29-13-6-11-25-10-4-5-12-28(25)29)23-27-22-26(15-16-30(27)34)24-8-2-1-3-9-24/h1-17,22,37H,18-21,23H2.
What are the key properties of 3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one?
3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one has a molecular weight of 515.61 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 10229566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).