(5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

C19H27F3N4O4 — CID 155835326

IUPAC(5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@H]3C(=O)N(CC4CC4)CCO[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-19-9-14(8-18-19)10-20-5-4-15-16(12-20)23-7-6-21(17(15)22)11-13-2-3-13;3-2(4,5)1(6)7/h8-9,13,15-16H,2-7,10-12H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeySTPDHUHXJQECAT-RCPFAERMSA-N
MW432.44 g/mol
LogP1.51
Rot. Bonds4

About (5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

(5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155835326) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is (5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155835326
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name(5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@H]3C(=O)N(CC4CC4)CCO[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-19-9-14(8-18-19)10-20-5-4-15-16(12-20)23-7-6-21(17(15)22)11-13-2-3-13;3-2(4,5)1(6)7/h8-9,13,15-16H,2-7,10-12H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeySTPDHUHXJQECAT-RCPFAERMSA-N
XLogP1.51
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (CID 155835326) is (5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC[C@H]3C(=O)N(CC4CC4)CCO[C@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is STPDHUHXJQECAT-RCPFAERMSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-19-9-14(8-18-19)10-20-5-4-15-16(12-20)23-7-6-21(17(15)22)11-13-2-3-13;3-2(4,5)1(6)7/h8-9,13,15-16H,2-7,10-12H2,1H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of (5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
(5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).