(6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone

C19H16FN3O4 — CID 164519680

IUPAC(6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c3n(c4c(F)ccc([N+](=O)[O-])c24)CCCN3)cc1
InChIInChI=1S/C19H16FN3O4/c1-27-12-5-3-11(4-6-12)18(24)16-15-14(23(25)26)8-7-13(20)17(15)22-10-2-9-21-19(16)22/h3-8,21H,2,9-10H2,1H3
InChIKeyHUXKFUULLFRXNP-UHFFFAOYSA-N
MW369.35 g/mol
LogP3.74
Rot. Bonds4

About (6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone

(6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone (PubChem CID 164519680) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is (6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone
PubChem CID164519680
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name(6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c3n(c4c(F)ccc([N+](=O)[O-])c24)CCCN3)cc1
InChIInChI=1S/C19H16FN3O4/c1-27-12-5-3-11(4-6-12)18(24)16-15-14(23(25)26)8-7-13(20)17(15)22-10-2-9-21-19(16)22/h3-8,21H,2,9-10H2,1H3
InChIKeyHUXKFUULLFRXNP-UHFFFAOYSA-N
XLogP3.74
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone (CID 164519680) is (6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2c3n(c4c(F)ccc([N+](=O)[O-])c24)CCCN3)cc1.
What is the InChIKey of (6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone?
The InChIKey is HUXKFUULLFRXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-27-12-5-3-11(4-6-12)18(24)16-15-14(23(25)26)8-7-13(20)17(15)22-10-2-9-21-19(16)22/h3-8,21H,2,9-10H2,1H3.
What are the key properties of (6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone?
(6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone has a molecular weight of 369.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 164519680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).