N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide

C26H28FN3O4 — CID 135363152

IUPACN-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
SMILESCc1c(Cc2ccc(C(=O)NC3CC3)c(F)c2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C
InChIInChI=1S/C26H28FN3O4/c1-14-15(2)24-20(26(33)30(13-28-24)22-7-8-34-12-23(22)31)11-17(14)9-16-3-6-19(21(27)10-16)25(32)29-18-4-5-18/h3,6,10-11,13,18,22-23,31H,4-5,7-9,12H2,1-2H3,(H,29,32)/t22-,23-/m0/s1
InChIKeyWHTNXQLFBSVDTM-GOTSBHOMSA-N
MW465.53 g/mol
LogP2.96
Rot. Bonds5

About N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide

N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide (PubChem CID 135363152) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
PubChem CID135363152
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC NameN-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
SMILESCc1c(Cc2ccc(C(=O)NC3CC3)c(F)c2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C
InChIInChI=1S/C26H28FN3O4/c1-14-15(2)24-20(26(33)30(13-28-24)22-7-8-34-12-23(22)31)11-17(14)9-16-3-6-19(21(27)10-16)25(32)29-18-4-5-18/h3,6,10-11,13,18,22-23,31H,4-5,7-9,12H2,1-2H3,(H,29,32)/t22-,23-/m0/s1
InChIKeyWHTNXQLFBSVDTM-GOTSBHOMSA-N
XLogP2.96
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 162466553
4-[2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide
CID 159067996
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-(oxolan-3-yl)benzamide
CID 142459085
6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one
CID 160573466
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid
CID 135362903
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide
CID 161099597
N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 166753643
2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methoxy-4-oxoquinazolin-6-yl]methyl]-N-methylbenzamide
CID 162466547
6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67969952
8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 159786853
N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide
CID 170241379
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide?
The IUPAC name of N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide (CID 135363152) is N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide is Cc1c(Cc2ccc(C(=O)NC3CC3)c(F)c2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C.
What is the InChIKey of N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide?
The InChIKey is WHTNXQLFBSVDTM-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-14-15(2)24-20(26(33)30(13-28-24)22-7-8-34-12-23(22)31)11-17(14)9-16-3-6-19(21(27)10-16)25(32)29-18-4-5-18/h3,6,10-11,13,18,22-23,31H,4-5,7-9,12H2,1-2H3,(H,29,32)/t22-,23-/m0/s1.
What are the key properties of N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide?
N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide has a molecular weight of 465.53 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide is sourced from PubChem (CID 135363152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).