(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

C44H43BrN3O3P — CID 102394782

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-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1[C@@H](CC(=O)c1ccc(Br)cc1)N[P+]1([O-])N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12
InChIInChI=1S/C44H43BrN3O3P/c1-51-44-23-9-6-20-39(44)40(28-43(49)33-24-26-36(45)27-25-33)46-52(50)47(29-34-16-10-14-31-12-2-4-18-37(31)34)41-21-7-8-22-42(41)48(52)30-35-17-11-15-32-13-3-5-19-38(32)35/h2-6,9-20,23-27,40-42H,7-8,21-22,28-30H2,1H3,(H,46,50)/t40-,41-,42-/m1/s1
InChIKeyFKYOZNZULWQAEM-ILGLXFKISA-N
MW772.72 g/mol
LogP10.03
Rot. Bonds11

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-(2-methoxyphenyl)propan-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-(2-methoxyphenyl)propan-1-one (PubChem CID 102394782) has the molecular formula C44H43BrN3O3P and a molecular weight of 772.72 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-(2-methoxyphenyl)propan-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-(2-methoxyphenyl)propan-1-one
PubChem CID102394782
Molecular FormulaC44H43BrN3O3P
Molecular Weight772.72 g/mol
Exact Mass771.22
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-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1[C@@H](CC(=O)c1ccc(Br)cc1)N[P+]1([O-])N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12
InChIInChI=1S/C44H43BrN3O3P/c1-51-44-23-9-6-20-39(44)40(28-43(49)33-24-26-36(45)27-25-33)46-52(50)47(29-34-16-10-14-31-12-2-4-18-37(31)34)41-21-7-8-22-42(41)48(52)30-35-17-11-15-32-13-3-5-19-38(32)35/h2-6,9-20,23-27,40-42H,7-8,21-22,28-30H2,1H3,(H,46,50)/t40-,41-,42-/m1/s1
InChIKeyFKYOZNZULWQAEM-ILGLXFKISA-N
XLogP10.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.72
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)propan-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-naphthalen-1-ylpropan-1-one
CID 102394779
1-(4-bromophenyl)-2-(2-methoxyphenyl)ethanone
CID 43160435
(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
N-[(2-methoxyphenyl)methyl]-1-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 43921128
1-(4-bromophenyl)-3-(2-methoxyphenyl)iminopropan-1-one
CID 6921941
[2-cyclopentyl-1-(2-methoxyphenyl)ethyl]hydrazine
CID 105191072
2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide
CID 123254446
4-(2-methoxyphenyl)-1-(naphthalen-1-ylmethyl)piperidine
CID 2802698
1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine
CID 4085464
[(3aS,7aS)-1,3-dimethyl-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-(2-methoxyphenyl)methanol
CID 100941312
2-(4-bromophenyl)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 51144672
(2,6-dimethoxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 1112837

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-(2-methoxyphenyl)propan-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-(2-methoxyphenyl)propan-1-one (CID 102394782) 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-(2-methoxyphenyl)propan-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-(2-methoxyphenyl)propan-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-(2-methoxyphenyl)propan-1-one is COc1ccccc1[C@@H](CC(=O)c1ccc(Br)cc1)N[P+]1([O-])N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12.
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-(2-methoxyphenyl)propan-1-one?
The InChIKey is FKYOZNZULWQAEM-ILGLXFKISA-N. The full InChI is InChI=1S/C44H43BrN3O3P/c1-51-44-23-9-6-20-39(44)40(28-43(49)33-24-26-36(45)27-25-33)46-52(50)47(29-34-16-10-14-31-12-2-4-18-37(31)34)41-21-7-8-22-42(41)48(52)30-35-17-11-15-32-13-3-5-19-38(32)35/h2-6,9-20,23-27,40-42H,7-8,21-22,28-30H2,1H3,(H,46,50)/t40-,41-,42-/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-(2-methoxyphenyl)propan-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-(2-methoxyphenyl)propan-1-one has a molecular weight of 772.72 g/mol, XLogP of 10.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 102394782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).