2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one

C23H19F2N3O2 — CID 135729616

IUPAC2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN[C@@H](c2ccccc2)c2ccc(OC(F)F)cc2)nc2ccccc12
InChIInChI=1S/C23H19F2N3O2/c24-23(25)30-17-12-10-16(11-13-17)21(15-6-2-1-3-7-15)26-14-20-27-19-9-5-4-8-18(19)22(29)28-20/h1-13,21,23,26H,14H2,(H,27,28,29)/t21-/m0/s1
InChIKeyDGPWVWADNLKIDZ-NRFANRHFSA-N
MW407.42 g/mol
LogP4.40
Rot. Bonds7

About 2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one

2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 135729616) has the molecular formula C23H19F2N3O2 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
PubChem CID135729616
Molecular FormulaC23H19F2N3O2
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN[C@@H](c2ccccc2)c2ccc(OC(F)F)cc2)nc2ccccc12
InChIInChI=1S/C23H19F2N3O2/c24-23(25)30-17-12-10-16(11-13-17)21(15-6-2-1-3-7-15)26-14-20-27-19-9-5-4-8-18(19)22(29)28-20/h1-13,21,23,26H,14H2,(H,27,28,29)/t21-/m0/s1
InChIKeyDGPWVWADNLKIDZ-NRFANRHFSA-N
XLogP4.40
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135729617
[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135729615
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137306027
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine
CID 8830518
7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809534
2-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-3H-quinazolin-4-one
CID 137262894
2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136931896
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809077
2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one
CID 135457231
2-[[[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]methyl]-3H-quinazolin-4-one
CID 135751472
6-(difluoromethoxy)-2-ethyl-3H-quinazolin-4-one
CID 143751543
N-benzhydryl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135724863

Frequently Asked Questions

What is the IUPAC name of 2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one (CID 135729616) is 2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN[C@@H](c2ccccc2)c2ccc(OC(F)F)cc2)nc2ccccc12.
What is the InChIKey of 2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is DGPWVWADNLKIDZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19F2N3O2/c24-23(25)30-17-12-10-16(11-13-17)21(15-6-2-1-3-7-15)26-14-20-27-19-9-5-4-8-18(19)22(29)28-20/h1-13,21,23,26H,14H2,(H,27,28,29)/t21-/m0/s1.
What are the key properties of 2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one?
2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 407.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135729616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).