4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one

C18H14ClFN6O2 — CID 71660768

IUPAC4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1C(c1[nH]ncc1Cl)N=C(Nc1nc3cc(F)ccc3o1)N2
InChIInChI=1S/C18H14ClFN6O2/c19-9-7-21-26-15(9)16-14-10(2-1-3-12(14)27)22-17(24-16)25-18-23-11-6-8(20)4-5-13(11)28-18/h4-7,16H,1-3H2,(H,21,26)(H2,22,23,24,25)
InChIKeyKSPVUZUMQKKLLC-UHFFFAOYSA-N
MW400.80 g/mol
LogP3.46
Rot. Bonds2

About 4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one

4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 71660768) has the molecular formula C18H14ClFN6O2 and a molecular weight of 400.80 g/mol. Its IUPAC name is 4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one
PubChem CID71660768
Molecular FormulaC18H14ClFN6O2
Molecular Weight400.80 g/mol
Exact Mass400.09
IUPAC Name4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1C(c1[nH]ncc1Cl)N=C(Nc1nc3cc(F)ccc3o1)N2
InChIInChI=1S/C18H14ClFN6O2/c19-9-7-21-26-15(9)16-14-10(2-1-3-12(14)27)22-17(24-16)25-18-23-11-6-8(20)4-5-13(11)28-18/h4-7,16H,1-3H2,(H,21,26)(H2,22,23,24,25)
InChIKeyKSPVUZUMQKKLLC-UHFFFAOYSA-N
XLogP3.46
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 71660768) is 4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one is O=C1CCCC2=C1C(c1[nH]ncc1Cl)N=C(Nc1nc3cc(F)ccc3o1)N2.
What is the InChIKey of 4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is KSPVUZUMQKKLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O2/c19-9-7-21-26-15(9)16-14-10(2-1-3-12(14)27)22-17(24-16)25-18-23-11-6-8(20)4-5-13(11)28-18/h4-7,16H,1-3H2,(H,21,26)(H2,22,23,24,25).
What are the key properties of 4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 400.80 g/mol, XLogP of 3.46, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1H-pyrazol-5-yl)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 71660768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).