N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide

C23H20ClF2N5O3 — CID 172538835

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide
SMILESCc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3c2n1C(C)COC1N=CNC=C31
InChIInChI=1S/C23H20ClF2N5O3/c1-12-10-33-22-18(9-27-11-28-22)17-7-14(8-19-20(17)31(12)13(2)29-19)21(32)30-15-3-5-16(6-4-15)34-23(24,25)26/h3-9,11-12,22H,10H2,1-2H3,(H,27,28)(H,30,32)
InChIKeyOICMAELXQZVETK-UHFFFAOYSA-N
MW487.89 g/mol
LogP4.65
Rot. Bonds4

About N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide (PubChem CID 172538835) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide
PubChem CID172538835
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide
SMILESCc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3c2n1C(C)COC1N=CNC=C31
InChIInChI=1S/C23H20ClF2N5O3/c1-12-10-33-22-18(9-27-11-28-22)17-7-14(8-19-20(17)31(12)13(2)29-19)21(32)30-15-3-5-16(6-4-15)34-23(24,25)26/h3-9,11-12,22H,10H2,1-2H3,(H,27,28)(H,30,32)
InChIKeyOICMAELXQZVETK-UHFFFAOYSA-N
XLogP4.65
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide with MolForge

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Related Compounds

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyridazin-4-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 146509068
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 153465047
methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate
CID 146458734
N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 176956183
(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
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 146507912
(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 161337360
(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 146458757
(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 146507919
N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2,3-dihydroindole-5-carboxamide
CID 156789561
N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146458698
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 146509065

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide (CID 172538835) is N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide is Cc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3c2n1C(C)COC1N=CNC=C31.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide?
The InChIKey is OICMAELXQZVETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c1-12-10-33-22-18(9-27-11-28-22)17-7-14(8-19-20(17)31(12)13(2)29-19)21(32)30-15-3-5-16(6-4-15)34-23(24,25)26/h3-9,11-12,22H,10H2,1-2H3,(H,27,28)(H,30,32).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide has a molecular weight of 487.89 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide is sourced from PubChem (CID 172538835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).