1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea

C21H18ClFN8O3 — CID 139222291

IUPAC1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea
SMILESCc1nnc(Cn2cc(C(=O)NNC(=O)Nc3ccccc3)c(=O)c3cc(F)c(Cl)cc32)n1N
InChIInChI=1S/C21H18ClFN8O3/c1-11-26-27-18(31(11)24)10-30-9-14(19(32)13-7-16(23)15(22)8-17(13)30)20(33)28-29-21(34)25-12-5-3-2-4-6-12/h2-9H,10,24H2,1H3,(H,28,33)(H2,25,29,34)
InChIKeyRFKKJYZILBZBIV-UHFFFAOYSA-N
MW484.88 g/mol
LogP1.92
Rot. Bonds4

About 1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea

1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea (PubChem CID 139222291) has the molecular formula C21H18ClFN8O3 and a molecular weight of 484.88 g/mol. Its IUPAC name is 1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea
PubChem CID139222291
Molecular FormulaC21H18ClFN8O3
Molecular Weight484.88 g/mol
Exact Mass484.12
IUPAC Name1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea
SMILESCc1nnc(Cn2cc(C(=O)NNC(=O)Nc3ccccc3)c(=O)c3cc(F)c(Cl)cc32)n1N
InChIInChI=1S/C21H18ClFN8O3/c1-11-26-27-18(31(11)24)10-30-9-14(19(32)13-7-16(23)15(22)8-17(13)30)20(33)28-29-21(34)25-12-5-3-2-4-6-12/h2-9H,10,24H2,1H3,(H,28,33)(H2,25,29,34)
InChIKeyRFKKJYZILBZBIV-UHFFFAOYSA-N
XLogP1.92
TPSA148.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.88
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea?
The IUPAC name of 1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea (CID 139222291) is 1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea is Cc1nnc(Cn2cc(C(=O)NNC(=O)Nc3ccccc3)c(=O)c3cc(F)c(Cl)cc32)n1N.
What is the InChIKey of 1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea?
The InChIKey is RFKKJYZILBZBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN8O3/c1-11-26-27-18(31(11)24)10-30-9-14(19(32)13-7-16(23)15(22)8-17(13)30)20(33)28-29-21(34)25-12-5-3-2-4-6-12/h2-9H,10,24H2,1H3,(H,28,33)(H2,25,29,34).
What are the key properties of 1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea?
1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea has a molecular weight of 484.88 g/mol, XLogP of 1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-amino-5-methyl-1,2,4-triazol-3-yl)methyl]-7-chloro-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-3-phenylurea is sourced from PubChem (CID 139222291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).