(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one

C33H34ClFN6O3 — CID 78322609

IUPAC(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN1CCN(C/C=C/C(=O)N2CCCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1
InChIInChI=1S/C33H34ClFN6O3/c1-39-12-14-40(15-13-39)10-3-7-32(42)41-11-4-16-43-31-20-28-26(19-29(31)41)33(37-22-36-28)38-25-8-9-30(27(34)18-25)44-21-23-5-2-6-24(35)17-23/h2-3,5-9,17-20,22H,4,10-16,21H2,1H3,(H,36,37,38)/b7-3+
InChIKeyJZSLBYPPQDZSSP-XVNBXDOJSA-N
MW617.13 g/mol
LogP5.66
Rot. Bonds8

About (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one

(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 78322609) has the molecular formula C33H34ClFN6O3 and a molecular weight of 617.13 g/mol. Its IUPAC name is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
PubChem CID78322609
Molecular FormulaC33H34ClFN6O3
Molecular Weight617.13 g/mol
Exact Mass616.24
IUPAC Name(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN1CCN(C/C=C/C(=O)N2CCCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1
InChIInChI=1S/C33H34ClFN6O3/c1-39-12-14-40(15-13-39)10-3-7-32(42)41-11-4-16-43-31-20-28-26(19-29(31)41)33(37-22-36-28)38-25-8-9-30(27(34)18-25)44-21-23-5-2-6-24(35)17-23/h2-3,5-9,17-20,22H,4,10-16,21H2,1H3,(H,36,37,38)/b7-3+
InChIKeyJZSLBYPPQDZSSP-XVNBXDOJSA-N
XLogP5.66
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.13
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 78322609) is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one is CN1CCN(C/C=C/C(=O)N2CCCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1.
What is the InChIKey of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is JZSLBYPPQDZSSP-XVNBXDOJSA-N. The full InChI is InChI=1S/C33H34ClFN6O3/c1-39-12-14-40(15-13-39)10-3-7-32(42)41-11-4-16-43-31-20-28-26(19-29(31)41)33(37-22-36-28)38-25-8-9-30(27(34)18-25)44-21-23-5-2-6-24(35)17-23/h2-3,5-9,17-20,22H,4,10-16,21H2,1H3,(H,36,37,38)/b7-3+.
What are the key properties of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one?
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 617.13 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 78322609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).