[[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate

C19H19ClFN5O3 — CID 123208489

IUPAC[[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate
SMILESNC(=NOC(=O)c1cc(Cl)c[nH]1)[C@H]1CC[C@H]2CCc3cc(F)ncc3C(=O)N2C1
InChIInChI=1S/C19H19ClFN5O3/c20-12-6-15(23-7-12)19(28)29-25-17(22)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
InChIKeyUDBLXMQBBMCHCK-WCQYABFASA-N
MW419.84 g/mol
LogP2.50
Rot. Bonds3

About [[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate

[[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 123208489) has the molecular formula C19H19ClFN5O3 and a molecular weight of 419.84 g/mol. Its IUPAC name is [[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID123208489
Molecular FormulaC19H19ClFN5O3
Molecular Weight419.84 g/mol
Exact Mass419.12
IUPAC Name[[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate
SMILESNC(=NOC(=O)c1cc(Cl)c[nH]1)[C@H]1CC[C@H]2CCc3cc(F)ncc3C(=O)N2C1
InChIInChI=1S/C19H19ClFN5O3/c20-12-6-15(23-7-12)19(28)29-25-17(22)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
InChIKeyUDBLXMQBBMCHCK-WCQYABFASA-N
XLogP2.50
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 ≤ 52.50
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 [[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate (CID 123208489) is [[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate is NC(=NOC(=O)c1cc(Cl)c[nH]1)[C@H]1CC[C@H]2CCc3cc(F)ncc3C(=O)N2C1.
What is the InChIKey of [[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is UDBLXMQBBMCHCK-WCQYABFASA-N. The full InChI is InChI=1S/C19H19ClFN5O3/c20-12-6-15(23-7-12)19(28)29-25-17(22)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 [[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate?
[[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 419.84 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[(11S,14S)-6-fluoro-2-oxo-1,5-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-14-yl]methylidene]amino] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 123208489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).