(4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol

C21H30ClN3O3 — CID 155998503

IUPAC(4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
SMILESCn1ccnc1CN1CCCCCc2cc(Cl)ccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C21H30ClN3O3/c1-24-12-9-23-21(24)14-25-10-4-2-3-5-16-13-17(22)6-7-20(16)28-15-19(27)18(26)8-11-25/h6-7,9,12-13,18-19,26-27H,2-5,8,10-11,14-15H2,1H3/t18-,19+/m0/s1
InChIKeyNMFDZGHWJZMULB-RBUKOAKNSA-N
MW407.94 g/mol
LogP2.79
Rot. Bonds2

About (4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol

(4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol (PubChem CID 155998503) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is (4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol.

Molecular Properties

Compound Name(4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
PubChem CID155998503
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name(4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
SMILESCn1ccnc1CN1CCCCCc2cc(Cl)ccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C21H30ClN3O3/c1-24-12-9-23-21(24)14-25-10-4-2-3-5-16-13-17(22)6-7-20(16)28-15-19(27)18(26)8-11-25/h6-7,9,12-13,18-19,26-27H,2-5,8,10-11,14-15H2,1H3/t18-,19+/m0/s1
InChIKeyNMFDZGHWJZMULB-RBUKOAKNSA-N
XLogP2.79
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol with MolForge

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Related Compounds

(4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
CID 155998502
(4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
CID 155998464
(4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol
CID 155998416
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 97138813
6-chloro-12-[(1-methylimidazol-2-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073541
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
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N-(5-chloro-2-morpholin-4-ylphenyl)-1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 112831975
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine
CID 63295696
(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8545468
1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperidin-4-ol
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1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
The IUPAC name of (4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol (CID 155998503) is (4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol.
What is the SMILES notation for (4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
The canonical SMILES for (4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol is Cn1ccnc1CN1CCCCCc2cc(Cl)ccc2OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of (4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
The InChIKey is NMFDZGHWJZMULB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-24-12-9-23-21(24)14-25-10-4-2-3-5-16-13-17(22)6-7-20(16)28-15-19(27)18(26)8-11-25/h6-7,9,12-13,18-19,26-27H,2-5,8,10-11,14-15H2,1H3/t18-,19+/m0/s1.
What are the key properties of (4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
(4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol has a molecular weight of 407.94 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-16-chloro-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol is sourced from PubChem (CID 155998503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).