(6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

C27H27ClFN3O2 — CID 135131325

IUPAC(6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccc(Cl)nc4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C27H27ClFN3O2/c1-16-20-9-8-19-23(18-5-3-4-6-21(18)29)31-25(17-7-10-22(28)30-15-17)32-24(19)26(20,2)11-12-27(16)33-13-14-34-27/h3-7,10,15-16,20H,8-9,11-14H2,1-2H3/t16-,20-,26-/m1/s1
InChIKeyIVQITCNFPMRHKF-KVYOAWSJSA-N
MW479.98 g/mol
LogP5.99
Rot. Bonds2

About (6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

(6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 135131325) has the molecular formula C27H27ClFN3O2 and a molecular weight of 479.98 g/mol. Its IUPAC name is (6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].

Molecular Properties

Compound Name(6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID135131325
Molecular FormulaC27H27ClFN3O2
Molecular Weight479.98 g/mol
Exact Mass479.18
IUPAC Name(6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccc(Cl)nc4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C27H27ClFN3O2/c1-16-20-9-8-19-23(18-5-3-4-6-21(18)29)31-25(17-7-10-22(28)30-15-17)32-24(19)26(20,2)11-12-27(16)33-13-14-34-27/h3-7,10,15-16,20H,8-9,11-14H2,1-2H3/t16-,20-,26-/m1/s1
InChIKeyIVQITCNFPMRHKF-KVYOAWSJSA-N
XLogP5.99
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The IUPAC name of (6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 135131325) is (6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].
What is the SMILES notation for (6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The canonical SMILES for (6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is C[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccc(Cl)nc4)nc3[C@]2(C)CCC12OCCO2.
What is the InChIKey of (6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is IVQITCNFPMRHKF-KVYOAWSJSA-N. The full InChI is InChI=1S/C27H27ClFN3O2/c1-16-20-9-8-19-23(18-5-3-4-6-21(18)29)31-25(17-7-10-22(28)30-15-17)32-24(19)26(20,2)11-12-27(16)33-13-14-34-27/h3-7,10,15-16,20H,8-9,11-14H2,1-2H3/t16-,20-,26-/m1/s1.
What are the key properties of (6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 479.98 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 135131325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).