(E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one

C27H29ClN4O6 — CID 46905547

IUPAC(E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one
SMILESCc1ccnc(C2=CN(CCCCN3C(=O)c4ccccc4OC=C3Cl)CCC2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H25ClN4O2.C4H4O4/c1-17-10-11-25-22(26-17)18-7-6-13-27(15-18)12-4-5-14-28-21(24)16-30-20-9-3-2-8-19(20)23(28)29;5-3(6)1-2-4(7)8/h2-3,8-11,15-16H,4-7,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZOBCIFCJYBHPLB-WLHGVMLRSA-N
MW541.00 g/mol
LogP4.29
Rot. Bonds8

About (E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one

(E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one (PubChem CID 46905547) has the molecular formula C27H29ClN4O6 and a molecular weight of 541.00 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one
PubChem CID46905547
Molecular FormulaC27H29ClN4O6
Molecular Weight541.00 g/mol
Exact Mass540.18
IUPAC Name(E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one
SMILESCc1ccnc(C2=CN(CCCCN3C(=O)c4ccccc4OC=C3Cl)CCC2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H25ClN4O2.C4H4O4/c1-17-10-11-25-22(26-17)18-7-6-13-27(15-18)12-4-5-14-28-21(24)16-30-20-9-3-2-8-19(20)23(28)29;5-3(6)1-2-4(7)8/h2-3,8-11,15-16H,4-7,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZOBCIFCJYBHPLB-WLHGVMLRSA-N
XLogP4.29
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.00
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of (E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one (CID 46905547) is (E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for (E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one is Cc1ccnc(C2=CN(CCCCN3C(=O)c4ccccc4OC=C3Cl)CCC2)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one?
The InChIKey is ZOBCIFCJYBHPLB-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H25ClN4O2.C4H4O4/c1-17-10-11-25-22(26-17)18-7-6-13-27(15-18)12-4-5-14-28-21(24)16-30-20-9-3-2-8-19(20)23(28)29;5-3(6)1-2-4(7)8/h2-3,8-11,15-16H,4-7,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one?
(E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one has a molecular weight of 541.00 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 46905547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).