N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide

C29H38FN3OS — CID 14879795

IUPACN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide
SMILESO=C(CCCN1CCN(Cc2ccc(F)cc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C29H38FN3OS/c30-24-13-11-22(12-14-24)20-33-18-16-32(17-19-33)15-5-10-28(34)31-29-25-7-2-1-6-23(25)21-35-27-9-4-3-8-26(27)29/h3-4,8-9,11-14,23,25,29H,1-2,5-7,10,15-21H2,(H,31,34)/t23-,25+,29+/m0/s1
InChIKeySWMHIURJUNXRHM-ZLZBJJAKSA-N
MW495.71 g/mol
LogP5.49
Rot. Bonds7

About N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide

N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide (PubChem CID 14879795) has the molecular formula C29H38FN3OS and a molecular weight of 495.71 g/mol. Its IUPAC name is N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide
PubChem CID14879795
Molecular FormulaC29H38FN3OS
Molecular Weight495.71 g/mol
Exact Mass495.27
IUPAC NameN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide
SMILESO=C(CCCN1CCN(Cc2ccc(F)cc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C29H38FN3OS/c30-24-13-11-22(12-14-24)20-33-18-16-32(17-19-33)15-5-10-28(34)31-29-25-7-2-1-6-23(25)21-35-27-9-4-3-8-26(27)29/h3-4,8-9,11-14,23,25,29H,1-2,5-7,10,15-21H2,(H,31,34)/t23-,25+,29+/m0/s1
InChIKeySWMHIURJUNXRHM-ZLZBJJAKSA-N
XLogP5.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide?
The IUPAC name of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide (CID 14879795) is N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide?
The canonical SMILES for N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide is O=C(CCCN1CCN(Cc2ccc(F)cc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21.
What is the InChIKey of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide?
The InChIKey is SWMHIURJUNXRHM-ZLZBJJAKSA-N. The full InChI is InChI=1S/C29H38FN3OS/c30-24-13-11-22(12-14-24)20-33-18-16-32(17-19-33)15-5-10-28(34)31-29-25-7-2-1-6-23(25)21-35-27-9-4-3-8-26(27)29/h3-4,8-9,11-14,23,25,29H,1-2,5-7,10,15-21H2,(H,31,34)/t23-,25+,29+/m0/s1.
What are the key properties of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide?
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide has a molecular weight of 495.71 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 14879795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).