(3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

C25H38N2O2 — CID 168755335

IUPAC(3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCOC1=CC(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)=CC2CCCCOC12
InChIInChI=1S/C25H38N2O2/c1-18(2)21-9-4-5-10-22(21)23-17-27(12-11-26-23)16-19-14-20-8-6-7-13-29-25(20)24(15-19)28-3/h5,10,14-15,18,20,23,25-26H,4,6-9,11-13,16-17H2,1-3H3/t20?,23-,25?/m0/s1
InChIKeyVTQSZGWYCUEGRW-KOXWRSSLSA-N
MW398.59 g/mol
LogP4.22
Rot. Bonds5

About (3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

(3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (PubChem CID 168755335) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.

Molecular Properties

Compound Name(3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
PubChem CID168755335
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name(3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCOC1=CC(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)=CC2CCCCOC12
InChIInChI=1S/C25H38N2O2/c1-18(2)21-9-4-5-10-22(21)23-17-27(12-11-26-23)16-19-14-20-8-6-7-13-29-25(20)24(15-19)28-3/h5,10,14-15,18,20,23,25-26H,4,6-9,11-13,16-17H2,1-3H3/t20?,23-,25?/m0/s1
InChIKeyVTQSZGWYCUEGRW-KOXWRSSLSA-N
XLogP4.22
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The IUPAC name of (3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (CID 168755335) is (3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.
What is the SMILES notation for (3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The canonical SMILES for (3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine is COC1=CC(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)=CC2CCCCOC12.
What is the InChIKey of (3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The InChIKey is VTQSZGWYCUEGRW-KOXWRSSLSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-18(2)21-9-4-5-10-22(21)23-17-27(12-11-26-23)16-19-14-20-8-6-7-13-29-25(20)24(15-19)28-3/h5,10,14-15,18,20,23,25-26H,4,6-9,11-13,16-17H2,1-3H3/t20?,23-,25?/m0/s1.
What are the key properties of (3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
(3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine has a molecular weight of 398.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(9-methoxy-2,3,4,5,5a,9a-hexahydro-1-benzoxepin-7-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine is sourced from PubChem (CID 168755335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).