[2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone

C30H32Cl2F3N7O2 — CID 176946641

IUPAC[2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone
SMILESC/C=C/c1cc2c(c(Cl)c1-c1nc(N)cc(C)c1C(F)(F)F)OCCN(CC1(C)CCN1C(=O)n1nc(Cl)nc1C1CC1)C2
InChIInChI=1S/C30H32Cl2F3N7O2/c1-4-5-18-13-19-14-40(15-29(3)8-9-41(29)28(43)42-26(17-6-7-17)38-27(32)39-42)10-11-44-25(19)23(31)21(18)24-22(30(33,34)35)16(2)12-20(36)37-24/h4-5,12-13,17H,6-11,14-15H2,1-3H3,(H2,36,37)/b5-4+
InChIKeyGLRUUVOOKDBKJC-SNAWJCMRSA-N
MW650.53 g/mol
LogP6.79
Rot. Bonds5

About [2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone

[2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone (PubChem CID 176946641) has the molecular formula C30H32Cl2F3N7O2 and a molecular weight of 650.53 g/mol. Its IUPAC name is [2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone
PubChem CID176946641
Molecular FormulaC30H32Cl2F3N7O2
Molecular Weight650.53 g/mol
Exact Mass649.19
IUPAC Name[2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone
SMILESC/C=C/c1cc2c(c(Cl)c1-c1nc(N)cc(C)c1C(F)(F)F)OCCN(CC1(C)CCN1C(=O)n1nc(Cl)nc1C1CC1)C2
InChIInChI=1S/C30H32Cl2F3N7O2/c1-4-5-18-13-19-14-40(15-29(3)8-9-41(29)28(43)42-26(17-6-7-17)38-27(32)39-42)10-11-44-25(19)23(31)21(18)24-22(30(33,34)35)16(2)12-20(36)37-24/h4-5,12-13,17H,6-11,14-15H2,1-3H3,(H2,36,37)/b5-4+
InChIKeyGLRUUVOOKDBKJC-SNAWJCMRSA-N
XLogP6.79
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.53
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone?
The IUPAC name of [2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone (CID 176946641) is [2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone is C/C=C/c1cc2c(c(Cl)c1-c1nc(N)cc(C)c1C(F)(F)F)OCCN(CC1(C)CCN1C(=O)n1nc(Cl)nc1C1CC1)C2.
What is the InChIKey of [2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone?
The InChIKey is GLRUUVOOKDBKJC-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H32Cl2F3N7O2/c1-4-5-18-13-19-14-40(15-29(3)8-9-41(29)28(43)42-26(17-6-7-17)38-27(32)39-42)10-11-44-25(19)23(31)21(18)24-22(30(33,34)35)16(2)12-20(36)37-24/h4-5,12-13,17H,6-11,14-15H2,1-3H3,(H2,36,37)/b5-4+.
What are the key properties of [2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone?
[2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone has a molecular weight of 650.53 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[8-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-9-chloro-7-[(E)-prop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylazetidin-1-yl]-(3-chloro-5-cyclopropyl-1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 176946641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).