CID 70913811

C29H32ClFIN3O3 — CID 70913811

IUPAC—
SMILESO=C(NC1CCC(O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(I)c1F
InChIInChI=1S/C29H32ClFIN3O3/c30-16-7-12-20-22(15-16)34-27(38)29(20)23(19-5-4-6-21(32)24(19)31)25(35-28(29)13-2-1-3-14-28)26(37)33-17-8-10-18(36)11-9-17/h4-7,12,15,17-18,23,25,35-36H,1-3,8-11,13-14H2,(H,33,37)(H,34,38)/t17?,18?,23-,25+,29+/m0/s1
InChIKeyLTUUQWARMCGVMP-DJUSMVAGSA-N
MW651.95 g/mol
LogP5.15
Rot. Bonds3

About CID 70913811

CID 70913811 (PubChem CID 70913811) has the molecular formula C29H32ClFIN3O3 and a molecular weight of 651.95 g/mol.

Molecular Properties

Compound NameCID 70913811
PubChem CID70913811
Molecular FormulaC29H32ClFIN3O3
Molecular Weight651.95 g/mol
Exact Mass651.12
IUPAC Name—
SMILESO=C(NC1CCC(O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(I)c1F
InChIInChI=1S/C29H32ClFIN3O3/c30-16-7-12-20-22(15-16)34-27(38)29(20)23(19-5-4-6-21(32)24(19)31)25(35-28(29)13-2-1-3-14-28)26(37)33-17-8-10-18(36)11-9-17/h4-7,12,15,17-18,23,25,35-36H,1-3,8-11,13-14H2,(H,33,37)(H,34,38)/t17?,18?,23-,25+,29+/m0/s1
InChIKeyLTUUQWARMCGVMP-DJUSMVAGSA-N
XLogP5.15
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.95
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 171053366
CID 171053366
(2'R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-5',5'-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 71465785
CID 71023224
CID 71023224
CID 89051605
CID 89051605
6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-2-oxo-5',5'-dipropylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 123581448
CID 154010944
CID 154010944
CID 176612343
CID 176612343
CID 134289571
CID 134289571
CID 176612078
CID 176612078
(S,R,S)-MI-1061
CID 71020672
CID 71465717
CID 71465717
CID 130368951
CID 130368951

Frequently Asked Questions

What is the IUPAC name of CID 70913811?
The IUPAC name of CID 70913811 (CID 70913811) is not available.
What is the SMILES notation for CID 70913811?
The canonical SMILES for CID 70913811 is O=C(NC1CCC(O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(I)c1F.
What is the InChIKey of CID 70913811?
The InChIKey is LTUUQWARMCGVMP-DJUSMVAGSA-N. The full InChI is InChI=1S/C29H32ClFIN3O3/c30-16-7-12-20-22(15-16)34-27(38)29(20)23(19-5-4-6-21(32)24(19)31)25(35-28(29)13-2-1-3-14-28)26(37)33-17-8-10-18(36)11-9-17/h4-7,12,15,17-18,23,25,35-36H,1-3,8-11,13-14H2,(H,33,37)(H,34,38)/t17?,18?,23-,25+,29+/m0/s1.
What are the key properties of CID 70913811?
CID 70913811 has a molecular weight of 651.95 g/mol, XLogP of 5.15, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70913811 is sourced from PubChem (CID 70913811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).