(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide

C22H24N4O2 — CID 45487682

IUPAC(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)oc2ccccc12
InChIInChI=1S/C22H24N4O2/c1-15-18-5-3-4-6-19(18)28-20(15)14-26(2)21(27)8-7-16-11-17-13-23-9-10-24-22(17)25-12-16/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,24,25)/b8-7+
InChIKeyDVROUVDGEKDRTL-BQYQJAHWSA-N
MW376.46 g/mol
LogP3.32
Rot. Bonds4

About (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide

(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (PubChem CID 45487682) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
PubChem CID45487682
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)oc2ccccc12
InChIInChI=1S/C22H24N4O2/c1-15-18-5-3-4-6-19(18)28-20(15)14-26(2)21(27)8-7-16-11-17-13-23-9-10-24-22(17)25-12-16/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,24,25)/b8-7+
InChIKeyDVROUVDGEKDRTL-BQYQJAHWSA-N
XLogP3.32
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (CID 45487682) is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)oc2ccccc12.
What is the InChIKey of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The InChIKey is DVROUVDGEKDRTL-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15-18-5-3-4-6-19(18)28-20(15)14-26(2)21(27)8-7-16-11-17-13-23-9-10-24-22(17)25-12-16/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,24,25)/b8-7+.
What are the key properties of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide has a molecular weight of 376.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 45487682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).