[1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone

C29H25N5O — CID 10742589

IUPAC[1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3cccnc3)cc2C1
InChIInChI=1S/C29H25N5O/c35-29(27-9-3-6-21-5-1-2-8-26(21)27)34-14-13-33(19-25-17-31-20-32-25)28-11-10-22(15-24(28)18-34)23-7-4-12-30-16-23/h1-12,15-17,20H,13-14,18-19H2,(H,31,32)
InChIKeyGAPCYMDBBBCHEK-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.29
Rot. Bonds4

About [1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone

[1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone (PubChem CID 10742589) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is [1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
PubChem CID10742589
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC Name[1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3cccnc3)cc2C1
InChIInChI=1S/C29H25N5O/c35-29(27-9-3-6-21-5-1-2-8-26(21)27)34-14-13-33(19-25-17-31-20-32-25)28-11-10-22(15-24(28)18-34)23-7-4-12-30-16-23/h1-12,15-17,20H,13-14,18-19H2,(H,31,32)
InChIKeyGAPCYMDBBBCHEK-UHFFFAOYSA-N
XLogP5.29
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone (CID 10742589) is [1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3cccnc3)cc2C1.
What is the InChIKey of [1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The InChIKey is GAPCYMDBBBCHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O/c35-29(27-9-3-6-21-5-1-2-8-26(21)27)34-14-13-33(19-25-17-31-20-32-25)28-11-10-22(15-24(28)18-34)23-7-4-12-30-16-23/h1-12,15-17,20H,13-14,18-19H2,(H,31,32).
What are the key properties of [1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
[1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone has a molecular weight of 459.55 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-imidazol-5-ylmethyl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 10742589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).