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

C29H35N5O4 — CID 10053375

IUPAC(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCCN2CCOCC2)CC(=O)N3)oc2ccccc12
InChIInChI=1S/C29H35N5O4/c1-21-24-6-3-4-7-25(24)38-26(21)19-32(2)28(36)9-8-22-16-23-18-34(20-27(35)31-29(23)30-17-22)11-5-10-33-12-14-37-15-13-33/h3-4,6-9,16-17H,5,10-15,18-20H2,1-2H3,(H,30,31,35)/b9-8+
InChIKeySKFUJCBMCRKUMK-CMDGGOBGSA-N
MW517.63 g/mol
LogP3.28
Rot. Bonds8

About (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-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-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide (PubChem CID 10053375) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-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-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide
PubChem CID10053375
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCCN2CCOCC2)CC(=O)N3)oc2ccccc12
InChIInChI=1S/C29H35N5O4/c1-21-24-6-3-4-7-25(24)38-26(21)19-32(2)28(36)9-8-22-16-23-18-34(20-27(35)31-29(23)30-17-22)11-5-10-33-12-14-37-15-13-33/h3-4,6-9,16-17H,5,10-15,18-20H2,1-2H3,(H,30,31,35)/b9-8+
InChIKeySKFUJCBMCRKUMK-CMDGGOBGSA-N
XLogP3.28
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-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-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide (CID 10053375) is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-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-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-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-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCCN2CCOCC2)CC(=O)N3)oc2ccccc12.
What is the InChIKey of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide?
The InChIKey is SKFUJCBMCRKUMK-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-21-24-6-3-4-7-25(24)38-26(21)19-32(2)28(36)9-8-22-16-23-18-34(20-27(35)31-29(23)30-17-22)11-5-10-33-12-14-37-15-13-33/h3-4,6-9,16-17H,5,10-15,18-20H2,1-2H3,(H,30,31,35)/b9-8+.
What are the key properties of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-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-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide has a molecular weight of 517.63 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide is sourced from PubChem (CID 10053375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).