(6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

C23H19F3N4O2 — CID 71183364

IUPAC(6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESO=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2C[C@H](Nc3ncccn3)CN12
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)16-5-2-14(3-6-16)15-4-7-20-19(10-15)21(31)30-12-17(11-18(30)13-32-20)29-22-27-8-1-9-28-22/h1-10,17-18H,11-13H2,(H,27,28,29)/t17-,18-/m0/s1
InChIKeyWOGOIFGWXFVGLC-ROUUACIJSA-N
MW440.43 g/mol
LogP4.25
Rot. Bonds3

About (6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

(6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (PubChem CID 71183364) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is (6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.

Molecular Properties

Compound Name(6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
PubChem CID71183364
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name(6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESO=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2C[C@H](Nc3ncccn3)CN12
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)16-5-2-14(3-6-16)15-4-7-20-19(10-15)21(31)30-12-17(11-18(30)13-32-20)29-22-27-8-1-9-28-22/h1-10,17-18H,11-13H2,(H,27,28,29)/t17-,18-/m0/s1
InChIKeyWOGOIFGWXFVGLC-ROUUACIJSA-N
XLogP4.25
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one with MolForge

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Related Compounds

Eleclazine
CID 71183216
5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
CID 118189551
N-(2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 11293575
(S)-N-(4-aminobutyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866402
(S)-N-isobutyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886114
(S)-N-(cyclopropylmethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886115
(S)-N-(2-methoxyethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886116
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886117
(S)-N-(4-aminobutyl)-N-(2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886248
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886450
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide
CID 46886479
4-[(4-Methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183304

Frequently Asked Questions

What is the IUPAC name of (6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The IUPAC name of (6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (CID 71183364) is (6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.
What is the SMILES notation for (6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The canonical SMILES for (6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2C[C@H](Nc3ncccn3)CN12.
What is the InChIKey of (6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The InChIKey is WOGOIFGWXFVGLC-ROUUACIJSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c24-23(25,26)16-5-2-14(3-6-16)15-4-7-20-19(10-15)21(31)30-12-17(11-18(30)13-32-20)29-22-27-8-1-9-28-22/h1-10,17-18H,11-13H2,(H,27,28,29)/t17-,18-/m0/s1.
What are the key properties of (6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
(6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one has a molecular weight of 440.43 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8S)-8-(pyrimidin-2-ylamino)-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is sourced from PubChem (CID 71183364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).