[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid

C22H28FN5O5 — CID 130221600

IUPAC[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(NC(=O)O)C3)c(F)cc21
InChIInChI=1S/C22H28FN5O5/c1-12(2)28-18-9-16(23)17(8-15(18)19(29)27(22(28)33)10-13-5-6-13)25-20(30)26-7-3-4-14(11-26)24-21(31)32/h8-9,12-14,24H,3-7,10-11H2,1-2H3,(H,25,30)(H,31,32)
InChIKeyRVBVKGSUODBRLU-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.56
Rot. Bonds5

About [1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid

[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid (PubChem CID 130221600) has the molecular formula C22H28FN5O5 and a molecular weight of 461.49 g/mol. Its IUPAC name is [1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid
PubChem CID130221600
Molecular FormulaC22H28FN5O5
Molecular Weight461.49 g/mol
Exact Mass461.21
IUPAC Name[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(NC(=O)O)C3)c(F)cc21
InChIInChI=1S/C22H28FN5O5/c1-12(2)28-18-9-16(23)17(8-15(18)19(29)27(22(28)33)10-13-5-6-13)25-20(30)26-7-3-4-14(11-26)24-21(31)32/h8-9,12-14,24H,3-7,10-11H2,1-2H3,(H,25,30)(H,31,32)
InChIKeyRVBVKGSUODBRLU-UHFFFAOYSA-N
XLogP2.56
TPSA125.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide
CID 130400643
(3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide
CID 130243153
N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide
CID 130400601
N-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]-2-methylindazole-5-carboxamide
CID 130400646
tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate
CID 130400585
N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]piperidine-1-carboxamide
CID 158128099
(3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
CID 130221084
N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide
CID 159410903
methyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate
CID 159152583
N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[2-(2,3-dihydro-1-benzofuran-6-yl)-2-oxoethyl]piperidine-1-carboxamide
CID 160611604
N-[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]-6-methylpyridine-2-carboxamide
CID 130221335
3-[(1-acetylpiperidine-4-carbonyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
CID 130221603

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid (CID 130221600) is [1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(NC(=O)O)C3)c(F)cc21.
What is the InChIKey of [1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid?
The InChIKey is RVBVKGSUODBRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O5/c1-12(2)28-18-9-16(23)17(8-15(18)19(29)27(22(28)33)10-13-5-6-13)25-20(30)26-7-3-4-14(11-26)24-21(31)32/h8-9,12-14,24H,3-7,10-11H2,1-2H3,(H,25,30)(H,31,32).
What are the key properties of [1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid?
[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid has a molecular weight of 461.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 130221600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).