1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one

C23H30F3N3O3 — CID 11236351

IUPAC1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCNC(=O)CC2)C1
InChIInChI=1S/C23H30F3N3O3/c1-15(2)22(7-5-18(12-22)28-9-6-20(30)27-8-10-28)21(31)29-13-16-11-17(23(24,25)26)3-4-19(16)32-14-29/h3-4,11,15,18H,5-10,12-14H2,1-2H3,(H,27,30)/t18-,22+/m1/s1
InChIKeyYRAZEKSJAVFMHS-GCJKJVERSA-N
MW453.51 g/mol
LogP3.40
Rot. Bonds3

About 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one

1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one (PubChem CID 11236351) has the molecular formula C23H30F3N3O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one
PubChem CID11236351
Molecular FormulaC23H30F3N3O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Name1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCNC(=O)CC2)C1
InChIInChI=1S/C23H30F3N3O3/c1-15(2)22(7-5-18(12-22)28-9-6-20(30)27-8-10-28)21(31)29-13-16-11-17(23(24,25)26)3-4-19(16)32-14-29/h3-4,11,15,18H,5-10,12-14H2,1-2H3,(H,27,30)/t18-,22+/m1/s1
InChIKeyYRAZEKSJAVFMHS-GCJKJVERSA-N
XLogP3.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one (CID 11236351) is 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one is CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCNC(=O)CC2)C1.
What is the InChIKey of 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one?
The InChIKey is YRAZEKSJAVFMHS-GCJKJVERSA-N. The full InChI is InChI=1S/C23H30F3N3O3/c1-15(2)22(7-5-18(12-22)28-9-6-20(30)27-8-10-28)21(31)29-13-16-11-17(23(24,25)26)3-4-19(16)32-14-29/h3-4,11,15,18H,5-10,12-14H2,1-2H3,(H,27,30)/t18-,22+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one?
1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one has a molecular weight of 453.51 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-1,4-diazepan-5-one is sourced from PubChem (CID 11236351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).