1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one

C34H28F2N6O3S — CID 176702290

IUPAC1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2COCCOc3cc(F)ccc3-c3c(nc(-c4ccc5c(cnn5C)c4)c4scc(F)c34)-c3cc(n2n3)[C@H]1C
InChIInChI=1S/C34H28F2N6O3S/c1-4-29(43)41-15-22-16-44-9-10-45-28-12-21(35)6-7-23(28)30-31-24(36)17-46-34(31)32(19-5-8-26-20(11-19)14-37-40(26)3)38-33(30)25-13-27(18(41)2)42(22)39-25/h4-8,11-14,17-18,22H,1,9-10,15-16H2,2-3H3/t18-,22-/m1/s1
InChIKeyUEFVKVUOUVZGCO-XMSQKQJNSA-N
MW638.70 g/mol
LogP6.70
Rot. Bonds2

About 1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one

1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one (PubChem CID 176702290) has the molecular formula C34H28F2N6O3S and a molecular weight of 638.70 g/mol. Its IUPAC name is 1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one
PubChem CID176702290
Molecular FormulaC34H28F2N6O3S
Molecular Weight638.70 g/mol
Exact Mass638.19
IUPAC Name1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2COCCOc3cc(F)ccc3-c3c(nc(-c4ccc5c(cnn5C)c4)c4scc(F)c34)-c3cc(n2n3)[C@H]1C
InChIInChI=1S/C34H28F2N6O3S/c1-4-29(43)41-15-22-16-44-9-10-45-28-12-21(35)6-7-23(28)30-31-24(36)17-46-34(31)32(19-5-8-26-20(11-19)14-37-40(26)3)38-33(30)25-13-27(18(41)2)42(22)39-25/h4-8,11-14,17-18,22H,1,9-10,15-16H2,2-3H3/t18-,22-/m1/s1
InChIKeyUEFVKVUOUVZGCO-XMSQKQJNSA-N
XLogP6.70
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one?
The IUPAC name of 1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one (CID 176702290) is 1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2COCCOc3cc(F)ccc3-c3c(nc(-c4ccc5c(cnn5C)c4)c4scc(F)c34)-c3cc(n2n3)[C@H]1C.
What is the InChIKey of 1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one?
The InChIKey is UEFVKVUOUVZGCO-XMSQKQJNSA-N. The full InChI is InChI=1S/C34H28F2N6O3S/c1-4-29(43)41-15-22-16-44-9-10-45-28-12-21(35)6-7-23(28)30-31-24(36)17-46-34(31)32(19-5-8-26-20(11-19)14-37-40(26)3)38-33(30)25-13-27(18(41)2)42(22)39-25/h4-8,11-14,17-18,22H,1,9-10,15-16H2,2-3H3/t18-,22-/m1/s1.
What are the key properties of 1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one?
1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one has a molecular weight of 638.70 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(22R,25R)-8,14-difluoro-25-methyl-4-(1-methylindazol-5-yl)-17,20-dioxa-6-thia-3,24,27,28-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(28),2,4,7,9,11(16),12,14,26(29)-nonaen-24-yl]prop-2-en-1-one is sourced from PubChem (CID 176702290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).