9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C26H25N3O5 — CID 10004384

IUPAC9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)N4CCC[C@H]4CO)cc2NC3=O)ccc1O
InChIInChI=1S/C26H25N3O5/c1-34-24-13-16(6-9-23(24)31)15-4-7-19-21(11-15)27-20-8-5-17(12-22(20)28-25(19)32)26(33)29-10-2-3-18(29)14-30/h4-9,11-13,18,27,30-31H,2-3,10,14H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyBFPAEZRTHKREBG-SFHVURJKSA-N
MW459.50 g/mol
LogP3.97
Rot. Bonds4

About 9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 10004384) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID10004384
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)N4CCC[C@H]4CO)cc2NC3=O)ccc1O
InChIInChI=1S/C26H25N3O5/c1-34-24-13-16(6-9-23(24)31)15-4-7-19-21(11-15)27-20-8-5-17(12-22(20)28-25(19)32)26(33)29-10-2-3-18(29)14-30/h4-9,11-13,18,27,30-31H,2-3,10,14H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyBFPAEZRTHKREBG-SFHVURJKSA-N
XLogP3.97
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 10004384) is 9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)N4CCC[C@H]4CO)cc2NC3=O)ccc1O.
What is the InChIKey of 9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is BFPAEZRTHKREBG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-34-24-13-16(6-9-23(24)31)15-4-7-19-21(11-15)27-20-8-5-17(12-22(20)28-25(19)32)26(33)29-10-2-3-18(29)14-30/h4-9,11-13,18,27,30-31H,2-3,10,14H2,1H3,(H,28,32)/t18-/m0/s1.
What are the key properties of 9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 459.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10004384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).