(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

About (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146458573) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name	(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID	146458573
Molecular Formula	C22H17ClF3N5O3
Molecular Weight	491.86 g/mol
Exact Mass	491.10
IUPAC Name	(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILES	O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2[C@H](CF)COC1
InChI	InChI=1S/C22H17ClF3N5O3/c23-22(25,26)34-15-3-1-13(2-4-15)28-21(32)12-7-16(17-5-6-27-30-17)20-18(8-12)29-19-11-33-10-14(9-24)31(19)20/h1-8,14H,9-11H2,(H,27,30)(H,28,32)/t14-/m1/s1
InChIKey	CIQDEABWTSYZQB-CQSZACIVSA-N
XLogP	4.89
TPSA	94.06 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.86
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?

The IUPAC name of (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146458573) is (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

What is the SMILES notation for (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?

The canonical SMILES for (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2[C@H](CF)COC1.

What is the InChIKey of (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?

The InChIKey is CIQDEABWTSYZQB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c23-22(25,26)34-15-3-1-13(2-4-15)28-21(32)12-7-16(17-5-6-27-30-17)20-18(8-12)29-19-11-33-10-14(9-24)31(19)20/h1-8,14H,9-11H2,(H,27,30)(H,28,32)/t14-/m1/s1.

What are the key properties of (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?

(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 491.86 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146458573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).