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

C28H32FN3O6 — CID 162466553

IUPAC2-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
SMILESCc1c(Cc2ccc(C(=O)N[C@H]3CCOC[C@@H]3O)c(F)c2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C
InChIInChI=1S/C28H32FN3O6/c1-15-16(2)26-20(28(36)32(14-30-26)23-6-8-38-13-25(23)34)11-18(15)9-17-3-4-19(21(29)10-17)27(35)31-22-5-7-37-12-24(22)33/h3-4,10-11,14,22-25,33-34H,5-9,12-13H2,1-2H3,(H,31,35)/t22-,23-,24-,25-/m0/s1
InChIKeyHIFFRFKOXXZHPN-QORCZRPOSA-N
MW525.58 g/mol
LogP1.95
Rot. Bonds5

About 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

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 (PubChem CID 162466553) has the molecular formula C28H32FN3O6 and a molecular weight of 525.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162466553
Molecular FormulaC28H32FN3O6
Molecular Weight525.58 g/mol
Exact Mass525.23
IUPAC Name2-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
SMILESCc1c(Cc2ccc(C(=O)N[C@H]3CCOC[C@@H]3O)c(F)c2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C
InChIInChI=1S/C28H32FN3O6/c1-15-16(2)26-20(28(36)32(14-30-26)23-6-8-38-13-25(23)34)11-18(15)9-17-3-4-19(21(29)10-17)27(35)31-22-5-7-37-12-24(22)33/h3-4,10-11,14,22-25,33-34H,5-9,12-13H2,1-2H3,(H,31,35)/t22-,23-,24-,25-/m0/s1
InChIKeyHIFFRFKOXXZHPN-QORCZRPOSA-N
XLogP1.95
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 135363152
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
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-(oxolan-3-yl)benzamide
CID 142459085
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
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
6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67969952
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cc2ccc(C(=O)N[C@H]3CCOC[C@@H]3O)c(F)c2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C.
What is the InChIKey of 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?
The InChIKey is HIFFRFKOXXZHPN-QORCZRPOSA-N. The full InChI is InChI=1S/C28H32FN3O6/c1-15-16(2)26-20(28(36)32(14-30-26)23-6-8-38-13-25(23)34)11-18(15)9-17-3-4-19(21(29)10-17)27(35)31-22-5-7-37-12-24(22)33/h3-4,10-11,14,22-25,33-34H,5-9,12-13H2,1-2H3,(H,31,35)/t22-,23-,24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 525.58 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162466553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).