(4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one

C22H18F2N4O2 — CID 7660435

IUPAC(4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESC[C@H]1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1cc(F)cc(F)c1
InChIInChI=1S/C22H18F2N4O2/c1-11-6-16-19(17(29)7-11)20(12-8-13(23)10-14(24)9-12)27-21(25-16)28-22-26-15-4-2-3-5-18(15)30-22/h2-5,8-11,20H,6-7H2,1H3,(H2,25,26,27,28)/t11-,20-/m1/s1
InChIKeyGOWUHNYZJLEMQE-BIBXISHDSA-N
MW408.41 g/mol
LogP4.47
Rot. Bonds2

About (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one

(4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 7660435) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name(4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
PubChem CID7660435
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name(4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESC[C@H]1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1cc(F)cc(F)c1
InChIInChI=1S/C22H18F2N4O2/c1-11-6-16-19(17(29)7-11)20(12-8-13(23)10-14(24)9-12)27-21(25-16)28-22-26-15-4-2-3-5-18(15)30-22/h2-5,8-11,20H,6-7H2,1H3,(H2,25,26,27,28)/t11-,20-/m1/s1
InChIKeyGOWUHNYZJLEMQE-BIBXISHDSA-N
XLogP4.47
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 7660435) is (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one is C[C@H]1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1cc(F)cc(F)c1.
What is the InChIKey of (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is GOWUHNYZJLEMQE-BIBXISHDSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c1-11-6-16-19(17(29)7-11)20(12-8-13(23)10-14(24)9-12)27-21(25-16)28-22-26-15-4-2-3-5-18(15)30-22/h2-5,8-11,20H,6-7H2,1H3,(H2,25,26,27,28)/t11-,20-/m1/s1.
What are the key properties of (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
(4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 408.41 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 7660435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).