[4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol

C30H29N3O2 — CID 45166307

IUPAC[4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
SMILESCCn1c2ccccc2c2cc(CN3CCOc4ccc(C(O)c5cccnc5)cc4C3)ccc21
InChIInChI=1S/C30H29N3O2/c1-2-33-27-8-4-3-7-25(27)26-16-21(9-11-28(26)33)19-32-14-15-35-29-12-10-22(17-24(29)20-32)30(34)23-6-5-13-31-18-23/h3-13,16-18,30,34H,2,14-15,19-20H2,1H3
InChIKeyFGRCNYDXJQYPAI-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.69
Rot. Bonds5

About [4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol

[4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol (PubChem CID 45166307) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is [4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
PubChem CID45166307
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC Name[4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
SMILESCCn1c2ccccc2c2cc(CN3CCOc4ccc(C(O)c5cccnc5)cc4C3)ccc21
InChIInChI=1S/C30H29N3O2/c1-2-33-27-8-4-3-7-25(27)26-16-21(9-11-28(26)33)19-32-14-15-35-29-12-10-22(17-24(29)20-32)30(34)23-6-5-13-31-18-23/h3-13,16-18,30,34H,2,14-15,19-20H2,1H3
InChIKeyFGRCNYDXJQYPAI-UHFFFAOYSA-N
XLogP5.69
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
The IUPAC name of [4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol (CID 45166307) is [4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol is CCn1c2ccccc2c2cc(CN3CCOc4ccc(C(O)c5cccnc5)cc4C3)ccc21.
What is the InChIKey of [4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
The InChIKey is FGRCNYDXJQYPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-2-33-27-8-4-3-7-25(27)26-16-21(9-11-28(26)33)19-32-14-15-35-29-12-10-22(17-24(29)20-32)30(34)23-6-5-13-31-18-23/h3-13,16-18,30,34H,2,14-15,19-20H2,1H3.
What are the key properties of [4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol?
[4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol has a molecular weight of 463.58 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(9-ethylcarbazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 45166307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).