1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid

C28H29F3N4O3S — CID 44525600

IUPAC1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2c(c1)CN(Cc1ccsc1)CC1(CCN(Cc3c[nH]c4cnccc34)CC1)O2
InChIInChI=1S/C26H28N4OS.C2HF3O2/c1-2-4-25-21(3-1)16-30(15-20-6-12-32-18-20)19-26(31-25)7-10-29(11-8-26)17-22-13-28-24-14-27-9-5-23(22)24;3-2(4,5)1(6)7/h1-6,9,12-14,18,28H,7-8,10-11,15-17,19H2;(H,6,7)
InChIKeyOKGZJYRXWLKMMG-UHFFFAOYSA-N
MW558.63 g/mol
LogP5.69
Rot. Bonds4

About 1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid

1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 44525600) has the molecular formula C28H29F3N4O3S and a molecular weight of 558.63 g/mol. Its IUPAC name is 1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID44525600
Molecular FormulaC28H29F3N4O3S
Molecular Weight558.63 g/mol
Exact Mass558.19
IUPAC Name1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2c(c1)CN(Cc1ccsc1)CC1(CCN(Cc3c[nH]c4cnccc34)CC1)O2
InChIInChI=1S/C26H28N4OS.C2HF3O2/c1-2-4-25-21(3-1)16-30(15-20-6-12-32-18-20)19-26(31-25)7-10-29(11-8-26)17-22-13-28-24-14-27-9-5-23(22)24;3-2(4,5)1(6)7/h1-6,9,12-14,18,28H,7-8,10-11,15-17,19H2;(H,6,7)
InChIKeyOKGZJYRXWLKMMG-UHFFFAOYSA-N
XLogP5.69
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid (CID 44525600) is 1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc2c(c1)CN(Cc1ccsc1)CC1(CCN(Cc3c[nH]c4cnccc34)CC1)O2.
What is the InChIKey of 1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is OKGZJYRXWLKMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS.C2HF3O2/c1-2-4-25-21(3-1)16-30(15-20-6-12-32-18-20)19-26(31-25)7-10-29(11-8-26)17-22-13-28-24-14-27-9-5-23(22)24;3-2(4,5)1(6)7/h1-6,9,12-14,18,28H,7-8,10-11,15-17,19H2;(H,6,7).
What are the key properties of 1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 558.63 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).