(3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one

C47H43BrN3O2P — CID 102394779

IUPAC(3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one
SMILESO=C(C[C@@H](N[P+]1([O-])N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12)c1cccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C47H43BrN3O2P/c48-39-28-26-36(27-29-39)47(52)30-44(43-23-11-17-35-14-3-6-22-42(35)43)49-54(53)50(31-37-18-9-15-33-12-1-4-20-40(33)37)45-24-7-8-25-46(45)51(54)32-38-19-10-16-34-13-2-5-21-41(34)38/h1-6,9-23,26-29,44-46H,7-8,24-25,30-32H2,(H,49,53)/t44-,45-,46-/m1/s1
InChIKeyJXQBFIOSHXEQTP-SWCXEJDGSA-N
MW792.76 g/mol
LogP11.18
Rot. Bonds10

About (3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one

(3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one (PubChem CID 102394779) has the molecular formula C47H43BrN3O2P and a molecular weight of 792.76 g/mol. Its IUPAC name is (3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one
PubChem CID102394779
Molecular FormulaC47H43BrN3O2P
Molecular Weight792.76 g/mol
Exact Mass791.23
IUPAC Name(3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one
SMILESO=C(C[C@@H](N[P+]1([O-])N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12)c1cccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C47H43BrN3O2P/c48-39-28-26-36(27-29-39)47(52)30-44(43-23-11-17-35-14-3-6-22-42(35)43)49-54(53)50(31-37-18-9-15-33-12-1-4-20-40(33)37)45-24-7-8-25-46(45)51(54)32-38-19-10-16-34-13-2-5-21-41(34)38/h1-6,9-23,26-29,44-46H,7-8,24-25,30-32H2,(H,49,53)/t44-,45-,46-/m1/s1
InChIKeyJXQBFIOSHXEQTP-SWCXEJDGSA-N
XLogP11.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.76
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one with MolForge

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Related Compounds

(3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-(2-methoxyphenyl)propan-1-one
CID 102394782
(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine
CID 177446765
2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide
CID 123254446
1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
CID 142687635
1-(naphthalen-1-ylmethyl)piperidine-2-carboxylic acid
CID 5212584
1-(naphthalen-1-ylmethyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 60609439
1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
(2-cyclopropyl-1-naphthalen-1-ylethyl)hydrazine
CID 105213175
2-(cyclohexylamino)-2-naphthalen-1-ylethanol
CID 61047481
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
(3-cyclohexyl-1-naphthalen-1-ylpropyl)hydrazine
CID 105301235
N-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]benzamide
CID 2802697

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one?
The IUPAC name of (3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one (CID 102394779) is (3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one.
What is the SMILES notation for (3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one?
The canonical SMILES for (3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one is O=C(C[C@@H](N[P+]1([O-])N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12)c1cccc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of (3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one?
The InChIKey is JXQBFIOSHXEQTP-SWCXEJDGSA-N. The full InChI is InChI=1S/C47H43BrN3O2P/c48-39-28-26-36(27-29-39)47(52)30-44(43-23-11-17-35-14-3-6-22-42(35)43)49-54(53)50(31-37-18-9-15-33-12-1-4-20-40(33)37)45-24-7-8-25-46(45)51(54)32-38-19-10-16-34-13-2-5-21-41(34)38/h1-6,9-23,26-29,44-46H,7-8,24-25,30-32H2,(H,49,53)/t44-,45-,46-/m1/s1.
What are the key properties of (3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one?
(3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one has a molecular weight of 792.76 g/mol, XLogP of 11.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one is sourced from PubChem (CID 102394779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).