N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide

C22H20FN3O2 — CID 177049915

IUPACN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide
SMILESO=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cccc(F)c1
InChIInChI=1S/C22H20FN3O2/c23-16-4-1-3-14(11-16)21(27)25-17-5-2-6-19-20(17)26-22(28-19)15-9-10-24-18(12-15)13-7-8-13/h1,3-4,9-13,17H,2,5-8H2,(H,25,27)/t17-/m0/s1
InChIKeyPVKLZGXDSOJPHD-KRWDZBQOSA-N
MW377.42 g/mol
LogP4.56
Rot. Bonds4

About N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide

N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide (PubChem CID 177049915) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide
PubChem CID177049915
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC NameN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide
SMILESO=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cccc(F)c1
InChIInChI=1S/C22H20FN3O2/c23-16-4-1-3-14(11-16)21(27)25-17-5-2-6-19-20(17)26-22(28-19)15-9-10-24-18(12-15)13-7-8-13/h1,3-4,9-13,17H,2,5-8H2,(H,25,27)/t17-/m0/s1
InChIKeyPVKLZGXDSOJPHD-KRWDZBQOSA-N
XLogP4.56
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide?
The IUPAC name of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide (CID 177049915) is N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide is O=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cccc(F)c1.
What is the InChIKey of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide?
The InChIKey is PVKLZGXDSOJPHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20FN3O2/c23-16-4-1-3-14(11-16)21(27)25-17-5-2-6-19-20(17)26-22(28-19)15-9-10-24-18(12-15)13-7-8-13/h1,3-4,9-13,17H,2,5-8H2,(H,25,27)/t17-/m0/s1.
What are the key properties of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide?
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide has a molecular weight of 377.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 177049915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).