[(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate

C19H19ClN4O4 — CID 136629877

IUPAC[(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
SMILESN/C(=N\OC(=O)C1CCC2COc3ccccc3C(=O)N2C1)c1cc(Cl)c[nH]1
InChIInChI=1S/C19H19ClN4O4/c20-12-7-15(22-8-12)17(21)23-28-19(26)11-5-6-13-10-27-16-4-2-1-3-14(16)18(25)24(13)9-11/h1-4,7-8,11,13,22H,5-6,9-10H2,(H2,21,23)
InChIKeyFBZGTYWIXAAWER-UHFFFAOYSA-N
MW402.84 g/mol
LogP2.14
Rot. Bonds3

About [(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate

[(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate (PubChem CID 136629877) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is [(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
PubChem CID136629877
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name[(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
SMILESN/C(=N\OC(=O)C1CCC2COc3ccccc3C(=O)N2C1)c1cc(Cl)c[nH]1
InChIInChI=1S/C19H19ClN4O4/c20-12-7-15(22-8-12)17(21)23-28-19(26)11-5-6-13-10-27-16-4-2-1-3-14(16)18(25)24(13)9-11/h1-4,7-8,11,13,22H,5-6,9-10H2,(H2,21,23)
InChIKeyFBZGTYWIXAAWER-UHFFFAOYSA-N
XLogP2.14
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate with MolForge

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Related Compounds

[(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] (11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate
CID 136629883
methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
CID 131740729
(6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid
CID 86691954
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
(6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69060460
(6aS)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69063278
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 51110603
[[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate
CID 2808159
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] (2R)-3,4-dihydro-2H-chromene-2-carboxylate
CID 7189002
6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 170308294
4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 102735274
3-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 57186431

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate?
The IUPAC name of [(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate (CID 136629877) is [(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate.
What is the SMILES notation for [(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate?
The canonical SMILES for [(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate is N/C(=N\OC(=O)C1CCC2COc3ccccc3C(=O)N2C1)c1cc(Cl)c[nH]1.
What is the InChIKey of [(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate?
The InChIKey is FBZGTYWIXAAWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c20-12-7-15(22-8-12)17(21)23-28-19(26)11-5-6-13-10-27-16-4-2-1-3-14(16)18(25)24(13)9-11/h1-4,7-8,11,13,22H,5-6,9-10H2,(H2,21,23).
What are the key properties of [(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate?
[(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate has a molecular weight of 402.84 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate is sourced from PubChem (CID 136629877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).