CID 90107930

C38H36Cl2FN3O4 — CID 90107930

IUPAC—
SMILESCC1(C)CCC2(C(Cl)C1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2ccccc21
InChIInChI=1S/C38H36Cl2FN3O4/c1-36(2)18-19-37(27(39)21-36)38(25-15-9-10-16-26(25)43-35(38)48)28(24-17-20-42-33(40)29(24)41)31(34(46)47)44(37)30(22-11-5-3-6-12-22)32(45)23-13-7-4-8-14-23/h3-17,20,27-28,30-32,45H,18-19,21H2,1-2H3,(H,43,48)(H,46,47)/t27?,28-,30+,31+,32-,37?,38?/m0/s1
InChIKeyAEEFVWHOSYNDFN-WWFVTMBWSA-N
MW688.63 g/mol
LogP7.65
Rot. Bonds6

About CID 90107930

CID 90107930 (PubChem CID 90107930) has the molecular formula C38H36Cl2FN3O4 and a molecular weight of 688.63 g/mol.

Molecular Properties

Compound NameCID 90107930
PubChem CID90107930
Molecular FormulaC38H36Cl2FN3O4
Molecular Weight688.63 g/mol
Exact Mass687.21
IUPAC Name—
SMILESCC1(C)CCC2(C(Cl)C1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2ccccc21
InChIInChI=1S/C38H36Cl2FN3O4/c1-36(2)18-19-37(27(39)21-36)38(25-15-9-10-16-26(25)43-35(38)48)28(24-17-20-42-33(40)29(24)41)31(34(46)47)44(37)30(22-11-5-3-6-12-22)32(45)23-13-7-4-8-14-23/h3-17,20,27-28,30-32,45H,18-19,21H2,1-2H3,(H,43,48)(H,46,47)/t27?,28-,30+,31+,32-,37?,38?/m0/s1
InChIKeyAEEFVWHOSYNDFN-WWFVTMBWSA-N
XLogP7.65
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-1'-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxylic acid
CID 86672586
(3'S,4'R,7'S,8'S,8a'R)-6''-chloro-8'-(2-chloro-3-fluoropyridin-4-yl)-4,4-dimethyl-3',4'-diphenyl-3',4',8',8a'-tetrahydro-1'H-dispiro[cyclohexane-1,6'-pyrrolo[2,1-c][1,4]oxazine-7',3''-indole]-1',2''(1''H)-dione
CID 86672587
(4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-1'-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]-N-[(3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxamide
CID 86672589
(3'S,4'R,7'S,8'S,8a'R)-6''-chloro-8'-(3-chloro-2-fluorophenyl)-4,4-dimethyl-3',4'-diphenyl-3',4',8',8a'-tetrahydro-1'H-dispiro[cyclohexane-1,6'-pyrrolo[2,1-c][1,4]oxazine-7',3''-pyrrolo[3,2-c]pyridine]-1',2''(1''H)-dione
CID 86672598
(4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-3,3-bis(fluoromethyl)-1'-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]-N-[(3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]-2''-oxo-1'',2''-dihydrodispiro[cyclobutane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxamide
CID 86762260
CID 88931123
CID 88931123
CID 88931136
CID 88931136
CID 88931282
CID 88931282
CID 88931759
CID 88931759
CID 88931773
CID 88931773
CID 89051260
CID 89051260
CID 89051312
CID 89051312

Frequently Asked Questions

What is the IUPAC name of CID 90107930?
The IUPAC name of CID 90107930 (CID 90107930) is not available.
What is the SMILES notation for CID 90107930?
The canonical SMILES for CID 90107930 is CC1(C)CCC2(C(Cl)C1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2ccccc21.
What is the InChIKey of CID 90107930?
The InChIKey is AEEFVWHOSYNDFN-WWFVTMBWSA-N. The full InChI is InChI=1S/C38H36Cl2FN3O4/c1-36(2)18-19-37(27(39)21-36)38(25-15-9-10-16-26(25)43-35(38)48)28(24-17-20-42-33(40)29(24)41)31(34(46)47)44(37)30(22-11-5-3-6-12-22)32(45)23-13-7-4-8-14-23/h3-17,20,27-28,30-32,45H,18-19,21H2,1-2H3,(H,43,48)(H,46,47)/t27?,28-,30+,31+,32-,37?,38?/m0/s1.
What are the key properties of CID 90107930?
CID 90107930 has a molecular weight of 688.63 g/mol, XLogP of 7.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90107930 is sourced from PubChem (CID 90107930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).