CID 174001119

C30H37Cl2FN6O4 — CID 174001119

IUPAC—
SMILESC=C(Cl)N=C/C=C(\F)[C@H]1[C@H](C(=O)N[C@@H]2CC[C@@H](C(=O)NC)OC2)NC2(CCC(C)(C)CC2)[C@@]12C(=O)Nc1nc(Cl)ccc12
InChIInChI=1S/C30H37Cl2FN6O4/c1-16(31)35-14-9-19(33)22-23(26(41)36-17-5-7-20(43-15-17)25(40)34-4)39-29(12-10-28(2,3)11-13-29)30(22)18-6-8-21(32)37-24(18)38-27(30)42/h6,8-9,14,17,20,22-23,39H,1,5,7,10-13,15H2,2-4H3,(H,34,40)(H,36,41)(H,37,38,42)/b19-9-,35-14?/t17-,20+,22+,23-,30-/m1/s1
InChIKeyRRMMDZNINPVJJJ-BHQVEFCDSA-N
MW635.57 g/mol
LogP3.90
Rot. Bonds6

About CID 174001119

CID 174001119 (PubChem CID 174001119) has the molecular formula C30H37Cl2FN6O4 and a molecular weight of 635.57 g/mol.

Molecular Properties

Compound NameCID 174001119
PubChem CID174001119
Molecular FormulaC30H37Cl2FN6O4
Molecular Weight635.57 g/mol
Exact Mass634.22
IUPAC Name—
SMILESC=C(Cl)N=C/C=C(\F)[C@H]1[C@H](C(=O)N[C@@H]2CC[C@@H](C(=O)NC)OC2)NC2(CCC(C)(C)CC2)[C@@]12C(=O)Nc1nc(Cl)ccc12
InChIInChI=1S/C30H37Cl2FN6O4/c1-16(31)35-14-9-19(33)22-23(26(41)36-17-5-7-20(43-15-17)25(40)34-4)39-29(12-10-28(2,3)11-13-29)30(22)18-6-8-21(32)37-24(18)38-27(30)42/h6,8-9,14,17,20,22-23,39H,1,5,7,10-13,15H2,2-4H3,(H,34,40)(H,36,41)(H,37,38,42)/b19-9-,35-14?/t17-,20+,22+,23-,30-/m1/s1
InChIKeyRRMMDZNINPVJJJ-BHQVEFCDSA-N
XLogP3.90
TPSA133.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.57
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174001119?
The IUPAC name of CID 174001119 (CID 174001119) is not available.
What is the SMILES notation for CID 174001119?
The canonical SMILES for CID 174001119 is C=C(Cl)N=C/C=C(\F)[C@H]1[C@H](C(=O)N[C@@H]2CC[C@@H](C(=O)NC)OC2)NC2(CCC(C)(C)CC2)[C@@]12C(=O)Nc1nc(Cl)ccc12.
What is the InChIKey of CID 174001119?
The InChIKey is RRMMDZNINPVJJJ-BHQVEFCDSA-N. The full InChI is InChI=1S/C30H37Cl2FN6O4/c1-16(31)35-14-9-19(33)22-23(26(41)36-17-5-7-20(43-15-17)25(40)34-4)39-29(12-10-28(2,3)11-13-29)30(22)18-6-8-21(32)37-24(18)38-27(30)42/h6,8-9,14,17,20,22-23,39H,1,5,7,10-13,15H2,2-4H3,(H,34,40)(H,36,41)(H,37,38,42)/b19-9-,35-14?/t17-,20+,22+,23-,30-/m1/s1.
What are the key properties of CID 174001119?
CID 174001119 has a molecular weight of 635.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174001119 is sourced from PubChem (CID 174001119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).