[(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

C19H19ClFN5O3 — CID 136629883

IUPAC[(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
SMILESN/C(=N\OC(=O)[C@H]1CC[C@H]2CCc3cc(F)ncc3C(=O)N2C1)c1cc(Cl)c[nH]1
InChIInChI=1S/C19H19ClFN5O3/c20-12-6-15(23-7-12)17(22)25-29-19(28)11-2-4-13-3-1-10-5-16(21)24-8-14(10)18(27)26(13)9-11/h5-8,11,13,23H,1-4,9H2,(H2,22,25)/t11-,13+/m0/s1
InChIKeyPANHVNHDORNGJR-WCQYABFASA-N
MW419.84 g/mol
LogP2.23
Rot. Bonds3

About [(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

[(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 (PubChem CID 136629883) has the molecular formula C19H19ClFN5O3 and a molecular weight of 419.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID136629883
Molecular FormulaC19H19ClFN5O3
Molecular Weight419.84 g/mol
Exact Mass419.12
IUPAC Name[(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
SMILESN/C(=N\OC(=O)[C@H]1CC[C@H]2CCc3cc(F)ncc3C(=O)N2C1)c1cc(Cl)c[nH]1
InChIInChI=1S/C19H19ClFN5O3/c20-12-6-15(23-7-12)17(22)25-29-19(28)11-2-4-13-3-1-10-5-16(21)24-8-14(10)18(27)26(13)9-11/h5-8,11,13,23H,1-4,9H2,(H2,22,25)/t11-,13+/m0/s1
InChIKeyPANHVNHDORNGJR-WCQYABFASA-N
XLogP2.23
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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] (11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate with MolForge

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Related Compounds

CID 86691968
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CID 123208489
CID 123208489
CID 123779577
CID 123779577
CID 123863387
CID 123863387
CID 136079160
CID 136079160
CID 136331895
CID 136331895
CID 136336805
CID 136336805
CID 136336810
CID 136336810
CID 136336812
CID 136336812

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is N/C(=N\OC(=O)[C@H]1CC[C@H]2CCc3cc(F)ncc3C(=O)N2C1)c1cc(Cl)c[nH]1.
What is the InChIKey of [(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?
The InChIKey is PANHVNHDORNGJR-WCQYABFASA-N. The full InChI is InChI=1S/C19H19ClFN5O3/c20-12-6-15(23-7-12)17(22)25-29-19(28)11-2-4-13-3-1-10-5-16(21)24-8-14(10)18(27)26(13)9-11/h5-8,11,13,23H,1-4,9H2,(H2,22,25)/t11-,13+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 419.84 g/mol, XLogP of 2.23, 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] (11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate is sourced from PubChem (CID 136629883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).