4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide

C20H14F2N4O2 — CID 2318308

IUPAC4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
SMILESO=C(/N=C1\N=C2N=CC=CN2Cc2ccccc21)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H14F2N4O2/c21-19(22)28-15-8-6-13(7-9-15)18(27)24-17-16-5-2-1-4-14(16)12-26-11-3-10-23-20(26)25-17/h1-11,19H,12H2/b24-17-
InChIKeyTZWPEUGRVODKIZ-ULJHMMPZSA-N
MW380.35 g/mol
LogP3.64
Rot. Bonds3

About 4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide

4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide (PubChem CID 2318308) has the molecular formula C20H14F2N4O2 and a molecular weight of 380.35 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
PubChem CID2318308
Molecular FormulaC20H14F2N4O2
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
SMILESO=C(/N=C1\N=C2N=CC=CN2Cc2ccccc21)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H14F2N4O2/c21-19(22)28-15-8-6-13(7-9-15)18(27)24-17-16-5-2-1-4-14(16)12-26-11-3-10-23-20(26)25-17/h1-11,19H,12H2/b24-17-
InChIKeyTZWPEUGRVODKIZ-ULJHMMPZSA-N
XLogP3.64
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide (CID 2318308) is 4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide is O=C(/N=C1\N=C2N=CC=CN2Cc2ccccc21)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The InChIKey is TZWPEUGRVODKIZ-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H14F2N4O2/c21-19(22)28-15-8-6-13(7-9-15)18(27)24-17-16-5-2-1-4-14(16)12-26-11-3-10-23-20(26)25-17/h1-11,19H,12H2/b24-17-.
What are the key properties of 4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide has a molecular weight of 380.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide is sourced from PubChem (CID 2318308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).