1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate

C23H31BrN4O3 — CID 142028882

IUPAC1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate
SMILESCC.CC(O)C/N=C1\CN=C(c2ccccn2)c2cc(Br)ccc2N1.CCC(=O)OC
InChIInChI=1S/C17H17BrN4O.C4H8O2.C2H6/c1-11(23)9-20-16-10-21-17(15-4-2-3-7-19-15)13-8-12(18)5-6-14(13)22-16;1-3-4(5)6-2;1-2/h2-8,11,23H,9-10H2,1H3,(H,20,22);3H2,1-2H3;1-2H3
InChIKeyMSKJBAOWIUPNDQ-UHFFFAOYSA-N
MW491.43 g/mol
LogP4.48
Rot. Bonds4

About 1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate

1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate (PubChem CID 142028882) has the molecular formula C23H31BrN4O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is 1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate.

Molecular Properties

Compound Name1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate
PubChem CID142028882
Molecular FormulaC23H31BrN4O3
Molecular Weight491.43 g/mol
Exact Mass490.16
IUPAC Name1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate
SMILESCC.CC(O)C/N=C1\CN=C(c2ccccn2)c2cc(Br)ccc2N1.CCC(=O)OC
InChIInChI=1S/C17H17BrN4O.C4H8O2.C2H6/c1-11(23)9-20-16-10-21-17(15-4-2-3-7-19-15)13-8-12(18)5-6-14(13)22-16;1-3-4(5)6-2;1-2/h2-8,11,23H,9-10H2,1H3,(H,20,22);3H2,1-2H3;1-2H3
InChIKeyMSKJBAOWIUPNDQ-UHFFFAOYSA-N
XLogP4.48
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate?
The IUPAC name of 1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate (CID 142028882) is 1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate.
What is the SMILES notation for 1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate?
The canonical SMILES for 1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate is CC.CC(O)C/N=C1\CN=C(c2ccccn2)c2cc(Br)ccc2N1.CCC(=O)OC.
What is the InChIKey of 1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate?
The InChIKey is MSKJBAOWIUPNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O.C4H8O2.C2H6/c1-11(23)9-20-16-10-21-17(15-4-2-3-7-19-15)13-8-12(18)5-6-14(13)22-16;1-3-4(5)6-2;1-2/h2-8,11,23H,9-10H2,1H3,(H,20,22);3H2,1-2H3;1-2H3.
What are the key properties of 1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate?
1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate has a molecular weight of 491.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate is sourced from PubChem (CID 142028882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).