(Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine

C28H30ClF5N6 — CID 142492915

IUPAC(Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine
SMILESC=N/N=C(/C1CC2(C1)CN(c1ccc(F)c(C(F)F)n1)C2)N1CCN(CC(F)(F)C2CC2)Cc2cc(Cl)ccc21
InChIInChI=1S/C28H30ClF5N6/c1-35-37-26(18-11-27(12-18)14-39(15-27)23-7-5-21(30)24(36-23)25(31)32)40-9-8-38(16-28(33,34)19-2-3-19)13-17-10-20(29)4-6-22(17)40/h4-7,10,18-19,25H,1-3,8-9,11-16H2/b37-26-
InChIKeyGRROCTRDAISXRY-UOZKZNBHSA-N
MW581.03 g/mol
LogP6.41
Rot. Bonds7

About (Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine

(Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine (PubChem CID 142492915) has the molecular formula C28H30ClF5N6 and a molecular weight of 581.03 g/mol. Its IUPAC name is (Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine.

Molecular Properties

Compound Name(Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine
PubChem CID142492915
Molecular FormulaC28H30ClF5N6
Molecular Weight581.03 g/mol
Exact Mass580.21
IUPAC Name(Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine
SMILESC=N/N=C(/C1CC2(C1)CN(c1ccc(F)c(C(F)F)n1)C2)N1CCN(CC(F)(F)C2CC2)Cc2cc(Cl)ccc21
InChIInChI=1S/C28H30ClF5N6/c1-35-37-26(18-11-27(12-18)14-39(15-27)23-7-5-21(30)24(36-23)25(31)32)40-9-8-38(16-28(33,34)19-2-3-19)13-17-10-20(29)4-6-22(17)40/h4-7,10,18-19,25H,1-3,8-9,11-16H2/b37-26-
InChIKeyGRROCTRDAISXRY-UOZKZNBHSA-N
XLogP6.41
TPSA47.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.03
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine?
The IUPAC name of (Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine (CID 142492915) is (Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine.
What is the SMILES notation for (Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine?
The canonical SMILES for (Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine is C=N/N=C(/C1CC2(C1)CN(c1ccc(F)c(C(F)F)n1)C2)N1CCN(CC(F)(F)C2CC2)Cc2cc(Cl)ccc21.
What is the InChIKey of (Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine?
The InChIKey is GRROCTRDAISXRY-UOZKZNBHSA-N. The full InChI is InChI=1S/C28H30ClF5N6/c1-35-37-26(18-11-27(12-18)14-39(15-27)23-7-5-21(30)24(36-23)25(31)32)40-9-8-38(16-28(33,34)19-2-3-19)13-17-10-20(29)4-6-22(17)40/h4-7,10,18-19,25H,1-3,8-9,11-16H2/b37-26-.
What are the key properties of (Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine?
(Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine has a molecular weight of 581.03 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[7-chloro-4-(2-cyclopropyl-2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-1-[2-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-N-(methylideneamino)methanimine is sourced from PubChem (CID 142492915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).