N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C25H28FN3O3 — CID 59394961

IUPACN-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCN(C)CC#Cc1cc(C2CCCC2)c(O)cc1NC(=O)C1CNc2cc(F)ccc2O1
InChIInChI=1S/C25H28FN3O3/c1-29(2)11-5-8-17-12-19(16-6-3-4-7-16)22(30)14-20(17)28-25(31)24-15-27-21-13-18(26)9-10-23(21)32-24/h9-10,12-14,16,24,27,30H,3-4,6-7,11,15H2,1-2H3,(H,28,31)
InChIKeyJVBODQGOQRRLHG-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.91
Rot. Bonds4

About N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 59394961) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID59394961
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC NameN-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCN(C)CC#Cc1cc(C2CCCC2)c(O)cc1NC(=O)C1CNc2cc(F)ccc2O1
InChIInChI=1S/C25H28FN3O3/c1-29(2)11-5-8-17-12-19(16-6-3-4-7-16)22(30)14-20(17)28-25(31)24-15-27-21-13-18(26)9-10-23(21)32-24/h9-10,12-14,16,24,27,30H,3-4,6-7,11,15H2,1-2H3,(H,28,31)
InChIKeyJVBODQGOQRRLHG-UHFFFAOYSA-N
XLogP3.91
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 59394961) is N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CN(C)CC#Cc1cc(C2CCCC2)c(O)cc1NC(=O)C1CNc2cc(F)ccc2O1.
What is the InChIKey of N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is JVBODQGOQRRLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-29(2)11-5-8-17-12-19(16-6-3-4-7-16)22(30)14-20(17)28-25(31)24-15-27-21-13-18(26)9-10-23(21)32-24/h9-10,12-14,16,24,27,30H,3-4,6-7,11,15H2,1-2H3,(H,28,31).
What are the key properties of N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 59394961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).